(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide

C58H90N12O8 — CID 58538223

IUPAC(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CCCN=C(N)N)CC(C)C)C(N)=O
InChIInChI=1S/C58H90N12O8/c1-7-36(4)44(53(60)75)33-52(74)47(29-39-18-9-8-10-19-39)69-54(76)38(6)28-50(72)48(30-42-34-67-45-22-12-11-21-43(42)45)70-55(77)40(20-13-14-24-59)31-51(73)46(23-16-26-66-58(63)64)68-56(78)41(27-35(2)3)32-49(71)37(5)17-15-25-65-57(61)62/h8-12,18-19,21-22,34-38,40-41,44,46-48,67H,7,13-17,20,23-33,59H2,1-6H3,(H2,60,75)(H,68,78)(H,69,76)(H,70,77)(H4,61,62,65)(H4,63,64,66)/t36-,37-,38+,40+,41+,44-,46-,47-,48-/m0/s1
InChIKeyVPMMGDVBLHSIHF-YTKOQZKESA-N
MW1083.43 g/mol
LogP4.18
Rot. Bonds39

About (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide

(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide (PubChem CID 58538223) has the molecular formula C58H90N12O8 and a molecular weight of 1083.43 g/mol. Its IUPAC name is (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide.

Molecular Properties

Compound Name(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
PubChem CID58538223
Molecular FormulaC58H90N12O8
Molecular Weight1083.43 g/mol
Exact Mass1082.70
IUPAC Name(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CCCN=C(N)N)CC(C)C)C(N)=O
InChIInChI=1S/C58H90N12O8/c1-7-36(4)44(53(60)75)33-52(74)47(29-39-18-9-8-10-19-39)69-54(76)38(6)28-50(72)48(30-42-34-67-45-22-12-11-21-43(42)45)70-55(77)40(20-13-14-24-59)31-51(73)46(23-16-26-66-58(63)64)68-56(78)41(27-35(2)3)32-49(71)37(5)17-15-25-65-57(61)62/h8-12,18-19,21-22,34-38,40-41,44,46-48,67H,7,13-17,20,23-33,59H2,1-6H3,(H2,60,75)(H,68,78)(H,69,76)(H,70,77)(H4,61,62,65)(H4,63,64,66)/t36-,37-,38+,40+,41+,44-,46-,47-,48-/m0/s1
InChIKeyVPMMGDVBLHSIHF-YTKOQZKESA-N
XLogP4.18
TPSA369.28 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.43
LogP ≤ 54.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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'}

Analyze (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide with MolForge

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Related Compounds

(2R,5S)-2-(4-aminobutyl)-5-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-yl)-5-methyl-4-oxohexanoyl]amino]-2,7-dimethyl-4-oxooctanoyl]amino]-2-(2-hydroxypropyl)-7-methyl-4-oxooctanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-N-[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-8-(diaminomethylideneamino)-4-oxooctanamide
CID 58528383
(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5S)-5-carbamoyl-1-(1H-indol-3-yl)-7-methylsulfanyl-3-oxoheptan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58538176
N-[(2S,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
CID 159078563
(3S)-4-[[(4S,7R)-7-[[(4S,7R)-11-amino-7-[[(3S,6R)-7-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-6-benzyl-1-methylsulfanyl-4,7-dioxoheptan-3-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-3-methyl-4-oxobutanoic acid
CID 58538250
tert-butyl (3R)-4-[[(4R,7R)-8-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-3-benzyl-4-oxobutanoate
CID 163859241
(3S,6S,7S)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-(methylamino)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
CID 58070963
(3S,6S,7S)-6-[[(2S,5S,6S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
CID 58071001
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18298457
(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 175737478
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10464113
(2S,5S)-N-[(3S,4S,7R)-8-[[(2S,5S)-7-amino-5-carbamoyl-1-(1H-indol-3-yl)-3,7-dioxoheptan-2-yl]amino]-3-methyl-5,8-dioxo-7-(1H-pyrrol-3-ylmethyl)octan-4-yl]-2-[(2S)-butan-2-yl]-5-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5,7-dimethyl-4-oxooctanoyl]amino]-4-oxoheptanediamide
CID 58538263
(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175833229

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide?
The IUPAC name of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide (CID 58538223) is (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide.
What is the SMILES notation for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide?
The canonical SMILES for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide is CC[C@H](C)[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CCCN=C(N)N)CC(C)C)C(N)=O.
What is the InChIKey of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide?
The InChIKey is VPMMGDVBLHSIHF-YTKOQZKESA-N. The full InChI is InChI=1S/C58H90N12O8/c1-7-36(4)44(53(60)75)33-52(74)47(29-39-18-9-8-10-19-39)69-54(76)38(6)28-50(72)48(30-42-34-67-45-22-12-11-21-43(42)45)70-55(77)40(20-13-14-24-59)31-51(73)46(23-16-26-66-58(63)64)68-56(78)41(27-35(2)3)32-49(71)37(5)17-15-25-65-57(61)62/h8-12,18-19,21-22,34-38,40-41,44,46-48,67H,7,13-17,20,23-33,59H2,1-6H3,(H2,60,75)(H,68,78)(H,69,76)(H,70,77)(H4,61,62,65)(H4,63,64,66)/t36-,37-,38+,40+,41+,44-,46-,47-,48-/m0/s1.
What are the key properties of (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide?
(2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide has a molecular weight of 1083.43 g/mol, XLogP of 4.18, 39 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[(4S,7R)-11-amino-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)-4-oxooctanamide is sourced from PubChem (CID 58538223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).