(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

C55H83N11O10 — CID 58538263

IUPAC(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
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](C)CC(C)C)C(=O)N[C@H](C(=O)C[C@@H](Cc1cc[nH]c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC
InChIInChI=1S/C55H83N11O10/c1-8-31(5)40(26-46(69)43(27-49(57)72)65-52(74)35(13-12-17-62-55(59)60)22-44(67)33(7)19-30(3)4)54(76)66-50(32(6)9-2)47(70)24-37(20-34-16-18-61-28-34)53(75)64-42(45(68)23-36(51(58)73)25-48(56)71)21-38-29-63-41-15-11-10-14-39(38)41/h10-11,14-16,18,28-33,35-37,40,42-43,50,61,63H,8-9,12-13,17,19-27H2,1-7H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,64,75)(H,65,74)(H,66,76)(H4,59,60,62)/t31-,32-,33-,35+,36-,37+,40-,42-,43-,50-/m0/s1
InChIKeyURQSRZFEUIJILY-ACGNSLRDSA-N
MW1058.34 g/mol
LogP3.10
Rot. Bonds37

About (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

(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 (PubChem CID 58538263) has the molecular formula C55H83N11O10 and a molecular weight of 1058.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58538263
Molecular FormulaC55H83N11O10
Molecular Weight1058.34 g/mol
Exact Mass1057.63
IUPAC Name(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
SMILESCC[C@H](C)[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](C)CC(C)C)C(=O)N[C@H](C(=O)C[C@@H](Cc1cc[nH]c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC
InChIInChI=1S/C55H83N11O10/c1-8-31(5)40(26-46(69)43(27-49(57)72)65-52(74)35(13-12-17-62-55(59)60)22-44(67)33(7)19-30(3)4)54(76)66-50(32(6)9-2)47(70)24-37(20-34-16-18-61-28-34)53(75)64-42(45(68)23-36(51(58)73)25-48(56)71)21-38-29-63-41-15-11-10-14-39(38)41/h10-11,14-16,18,28-33,35-37,40,42-43,50,61,63H,8-9,12-13,17,19-27H2,1-7H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,64,75)(H,65,74)(H,66,76)(H4,59,60,62)/t31-,32-,33-,35+,36-,37+,40-,42-,43-,50-/m0/s1
InChIKeyURQSRZFEUIJILY-ACGNSLRDSA-N
XLogP3.10
TPSA380.83 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.34
LogP ≤ 53.10
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 (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 with MolForge

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Related Compounds

(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
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 25090791
(2S,5R)-N-[(4S)-8-amino-7-(1H-indol-3-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]-8-(diaminomethylideneamino)-5-methyl-2-(2-methylpropyl)octanamide
CID 58071118
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22652824
(2R,5S)-N-[(2S)-1-amino-1-oxopent-4-en-2-yl]-2-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-yl)-5-[[(2S)-2-[[(2S)-2-methylpent-4-enoyl]amino]propanoyl]amino]-4-oxohexanamide
CID 160544674
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18244149
(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
(2S)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide
CID 158228099
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]pentanediamide
CID 59074717
(2R,5S)-N-[(3S,6S)-1-amino-7-[[(2S)-6-[[(4S,7R)-7-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-10-(diaminomethylideneamino)-2-methyl-5-oxodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-6-(hydroxymethyl)-1,4,7-trioxoheptan-3-yl]-5-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-(1H-indol-3-ylmethyl)-4-oxoheptanediamide
CID 159392888
(2S,3S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanamide
CID 155563619
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](C)CC(C)C)C(=O)N[C@H](C(=O)C[C@@H](Cc1cc[nH]c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC.
What is the InChIKey of (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?
The InChIKey is URQSRZFEUIJILY-ACGNSLRDSA-N. The full InChI is InChI=1S/C55H83N11O10/c1-8-31(5)40(26-46(69)43(27-49(57)72)65-52(74)35(13-12-17-62-55(59)60)22-44(67)33(7)19-30(3)4)54(76)66-50(32(6)9-2)47(70)24-37(20-34-16-18-61-28-34)53(75)64-42(45(68)23-36(51(58)73)25-48(56)71)21-38-29-63-41-15-11-10-14-39(38)41/h10-11,14-16,18,28-33,35-37,40,42-43,50,61,63H,8-9,12-13,17,19-27H2,1-7H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,64,75)(H,65,74)(H,66,76)(H4,59,60,62)/t31-,32-,33-,35+,36-,37+,40-,42-,43-,50-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1058.34 g/mol, XLogP of 3.10, 37 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58538263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).