(2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide

C64H86N10O9 — CID 159674321

IUPAC(2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccccc1)C(=O)C[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C64H86N10O9/c1-42(76)60(59(80)35-46(41-75)32-43-18-5-2-6-19-43)74-62(82)47(24-13-15-29-65)38-57(78)55(36-50-40-71-53-28-12-11-26-51(50)53)73-63(83)49(33-44-20-7-3-8-21-44)39-58(79)54(34-45-22-9-4-10-23-45)72-61(81)48(25-17-31-70-64(68)69)37-56(77)52(67)27-14-16-30-66/h2-12,18-23,26,28,40-42,46-49,52,54-55,60,71,76H,13-17,24-25,27,29-39,65-67H2,1H3,(H,72,81)(H,73,83)(H,74,82)(H4,68,69,70)/t42-,46-,47-,48-,49-,52-,54+,55-,60+/m1/s1
InChIKeyMUKBAOGVKWLFGF-UIUKFSOZSA-N
MW1139.45 g/mol
LogP4.41
Rot. Bonds40

About (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide

(2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide (PubChem CID 159674321) has the molecular formula C64H86N10O9 and a molecular weight of 1139.45 g/mol. Its IUPAC name is (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide.

Molecular Properties

Compound Name(2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide
PubChem CID159674321
Molecular FormulaC64H86N10O9
Molecular Weight1139.45 g/mol
Exact Mass1138.66
IUPAC Name(2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccccc1)C(=O)C[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C64H86N10O9/c1-42(76)60(59(80)35-46(41-75)32-43-18-5-2-6-19-43)74-62(82)47(24-13-15-29-65)38-57(78)55(36-50-40-71-53-28-12-11-26-51(50)53)73-63(83)49(33-44-20-7-3-8-21-44)39-58(79)54(34-45-22-9-4-10-23-45)72-61(81)48(25-17-31-70-64(68)69)37-56(77)52(67)27-14-16-30-66/h2-12,18-23,26,28,40-42,46-49,52,54-55,60,71,76H,13-17,24-25,27,29-39,65-67H2,1H3,(H,72,81)(H,73,83)(H,74,82)(H4,68,69,70)/t42-,46-,47-,48-,49-,52-,54+,55-,60+/m1/s1
InChIKeyMUKBAOGVKWLFGF-UIUKFSOZSA-N
XLogP4.41
TPSA351.13 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.45
LogP ≤ 54.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide with MolForge

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Related Compounds

(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 175740743
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 22651122
CID 158717110
CID 158717110
(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 175862693
(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
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22651125
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 53468803
(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)-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
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302908
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 175811941
6-amino-2-[[2-[[2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 22345933

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide?
The IUPAC name of (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide (CID 159674321) is (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide.
What is the SMILES notation for (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide?
The canonical SMILES for (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](N)CCCCN)Cc1ccccc1)C(=O)C[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide?
The InChIKey is MUKBAOGVKWLFGF-UIUKFSOZSA-N. The full InChI is InChI=1S/C64H86N10O9/c1-42(76)60(59(80)35-46(41-75)32-43-18-5-2-6-19-43)74-62(82)47(24-13-15-29-65)38-57(78)55(36-50-40-71-53-28-12-11-26-51(50)53)73-63(83)49(33-44-20-7-3-8-21-44)39-58(79)54(34-45-22-9-4-10-23-45)72-61(81)48(25-17-31-70-64(68)69)37-56(77)52(67)27-14-16-30-66/h2-12,18-23,26,28,40-42,46-49,52,54-55,60,71,76H,13-17,24-25,27,29-39,65-67H2,1H3,(H,72,81)(H,73,83)(H,74,82)(H4,68,69,70)/t42-,46-,47-,48-,49-,52-,54+,55-,60+/m1/s1.
What are the key properties of (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide?
(2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide has a molecular weight of 1139.45 g/mol, XLogP of 4.41, 40 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5,9-diamino-N-[(2S,5R)-6-[[(2R,5R)-9-amino-5-[[(2R,3S,6R)-6-benzyl-2-hydroxy-4,7-dioxoheptan-3-yl]carbamoyl]-1-(1H-indol-3-yl)-3-oxononan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanamide is sourced from PubChem (CID 159674321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).