(5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide

C115H163N17O17S4 — CID 165100546

IUPAC(5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](C)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CC(C)CN=C(N)N)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CC1CNCN1)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CO)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C31H46N6O4S.C30H43N5O4S.C27H37N3O5S.C27H37N3O4S/c1-20(18-35-31(33)34)16-27(28(39)14-13-23-10-7-9-22-8-3-4-11-25(22)23)37-30(41)24(19-42)17-29(40)26(36-21(2)38)12-5-6-15-32;1-20(36)34-26(11-4-5-14-31)29(38)15-23(18-40)30(39)35-27(16-24-17-32-19-33-24)28(37)13-12-22-9-6-8-21-7-2-3-10-25(21)22;1-18(32)29-23(11-4-5-14-28)26(34)15-21(17-36)27(35)30-24(16-31)25(33)13-12-20-9-6-8-19-7-2-3-10-22(19)20;1-18(25(32)14-13-21-10-7-9-20-8-3-4-11-23(20)21)29-27(34)22(17-35)16-26(33)24(30-19(2)31)12-5-6-15-28/h3-4,7-11,20,24,26-27,42H,5-6,12-19,32H2,1-2H3,(H,36,38)(H,37,41)(H4,33,34,35);2-3,6-10,23-24,26-27,32-33,40H,4-5,11-19,31H2,1H3,(H,34,36)(H,35,39);2-3,6-10,21,23-24,31,36H,4-5,11-17,28H2,1H3,(H,29,32)(H,30,35);3-4,7-11,18,22,24,35H,5-6,12-17,28H2,1-2H3,(H,29,34)(H,30,31)/t20?,24?,26-,27-;23?,24?,26-,27-;21?,23-,24-;18-,22?,24-/m0000/s1
InChIKeyYGBXPJJWPDWUSW-TVTDELJYSA-N
MW2183.94 g/mol
LogP9.08
Rot. Bonds67

About (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide

(5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide (PubChem CID 165100546) has the molecular formula C115H163N17O17S4 and a molecular weight of 2183.94 g/mol. Its IUPAC name is (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide.

Molecular Properties

Compound Name(5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide
PubChem CID165100546
Molecular FormulaC115H163N17O17S4
Molecular Weight2183.94 g/mol
Exact Mass2182.13
IUPAC Name(5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](C)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CC(C)CN=C(N)N)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CC1CNCN1)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CO)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C31H46N6O4S.C30H43N5O4S.C27H37N3O5S.C27H37N3O4S/c1-20(18-35-31(33)34)16-27(28(39)14-13-23-10-7-9-22-8-3-4-11-25(22)23)37-30(41)24(19-42)17-29(40)26(36-21(2)38)12-5-6-15-32;1-20(36)34-26(11-4-5-14-31)29(38)15-23(18-40)30(39)35-27(16-24-17-32-19-33-24)28(37)13-12-22-9-6-8-21-7-2-3-10-25(21)22;1-18(32)29-23(11-4-5-14-28)26(34)15-21(17-36)27(35)30-24(16-31)25(33)13-12-20-9-6-8-19-7-2-3-10-22(19)20;1-18(25(32)14-13-21-10-7-9-20-8-3-4-11-23(20)21)29-27(34)22(17-35)16-26(33)24(30-19(2)31)12-5-6-15-28/h3-4,7-11,20,24,26-27,42H,5-6,12-19,32H2,1-2H3,(H,36,38)(H,37,41)(H4,33,34,35);2-3,6-10,23-24,26-27,32-33,40H,4-5,11-19,31H2,1H3,(H,34,36)(H,35,39);2-3,6-10,21,23-24,31,36H,4-5,11-17,28H2,1H3,(H,29,32)(H,30,35);3-4,7-11,18,22,24,35H,5-6,12-17,28H2,1-2H3,(H,29,34)(H,30,31)/t20?,24?,26-,27-;23?,24?,26-,27-;21?,23-,24-;18-,22?,24-/m0000/s1
InChIKeyYGBXPJJWPDWUSW-TVTDELJYSA-N
XLogP9.08
TPSA582.13 Ų
H-Bond Donors21
H-Bond Acceptors28
Rotatable Bonds67
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.94
LogP ≤ 59.08
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(5R)-2-(4-aminobutyl)-5-(3-carboxypropanoylamino)-4-oxo-6-sulfanylhexanoyl]amino]-6-naphthalen-1-yl-4-oxohexanoic acid
CID 165086369
[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutyl]boronic acid
CID 74765724
(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162097900
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11083493
(4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid
CID 58070978
(2R)-N-[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]pentanediamide
CID 25091008
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-aminohexanoyl]amino]-6-amino-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 162650319
(2S)-2-[(2-acetamido-3-hydroxypropanoyl)amino]-6-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 155450801
4-amino-3-[[5-[[5-[[9-amino-5-[[5-[[6-amino-2-[2-[3,5-bis(sulfanyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-methylpropyl)-4-oxononanoyl]amino]-2-(4-aminobutyl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-4-oxobutanoic acid
CID 165002082
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 87731133
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 11083687
2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
CID 159401738

Frequently Asked Questions

What is the IUPAC name of (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide?
The IUPAC name of (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide (CID 165100546) is (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide.
What is the SMILES notation for (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide?
The canonical SMILES for (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide is CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](C)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CC(C)CN=C(N)N)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CC1CNCN1)C(=O)CCc1cccc2ccccc12.CC(=O)N[C@@H](CCCCN)C(=O)CC(CS)C(=O)N[C@@H](CO)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide?
The InChIKey is YGBXPJJWPDWUSW-TVTDELJYSA-N. The full InChI is InChI=1S/C31H46N6O4S.C30H43N5O4S.C27H37N3O5S.C27H37N3O4S/c1-20(18-35-31(33)34)16-27(28(39)14-13-23-10-7-9-22-8-3-4-11-25(22)23)37-30(41)24(19-42)17-29(40)26(36-21(2)38)12-5-6-15-32;1-20(36)34-26(11-4-5-14-31)29(38)15-23(18-40)30(39)35-27(16-24-17-32-19-33-24)28(37)13-12-22-9-6-8-21-7-2-3-10-25(21)22;1-18(32)29-23(11-4-5-14-28)26(34)15-21(17-36)27(35)30-24(16-31)25(33)13-12-20-9-6-8-19-7-2-3-10-22(19)20;1-18(25(32)14-13-21-10-7-9-20-8-3-4-11-23(20)21)29-27(34)22(17-35)16-26(33)24(30-19(2)31)12-5-6-15-28/h3-4,7-11,20,24,26-27,42H,5-6,12-19,32H2,1-2H3,(H,36,38)(H,37,41)(H4,33,34,35);2-3,6-10,23-24,26-27,32-33,40H,4-5,11-19,31H2,1H3,(H,34,36)(H,35,39);2-3,6-10,21,23-24,31,36H,4-5,11-17,28H2,1H3,(H,29,32)(H,30,35);3-4,7-11,18,22,24,35H,5-6,12-17,28H2,1-2H3,(H,29,34)(H,30,31)/t20?,24?,26-,27-;23?,24?,26-,27-;21?,23-,24-;18-,22?,24-/m0000/s1.
What are the key properties of (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide?
(5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide has a molecular weight of 2183.94 g/mol, XLogP of 9.08, 67 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-acetamido-9-amino-N-[(4S)-1-(diaminomethylideneamino)-2-methyl-7-naphthalen-1-yl-5-oxoheptan-4-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-hydroxy-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-1-imidazolidin-4-yl-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide;(5S)-5-acetamido-9-amino-N-[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]-4-oxo-2-(sulfanylmethyl)nonanamide is sourced from PubChem (CID 165100546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).