(2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide

C40H67N13O7 — CID 175995755

IUPAC(2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide
SMILESCC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C40H67N13O7/c1-6-23(4)33(53-32(54)21-48-35(56)24(5)42)39(60)52-31(18-22(2)3)38(59)50-28(14-9-10-16-41)36(57)49-29(15-11-17-46-40(44)45)37(58)51-30(34(43)55)19-25-20-47-27-13-8-7-12-26(25)27/h7-8,12-13,20,22-24,28-31,33,47H,6,9-11,14-19,21,41-42H2,1-5H3,(H2,43,55)(H,48,56)(H,49,57)(H,50,59)(H,51,58)(H,52,60)(H,53,54)(H4,44,45,46)/t23-,24+,28-,29-,30-,31-,33-/m1/s1
InChIKeyYJMJMNSZTDKEFS-CRMILYMZSA-N
MW842.06 g/mol
LogP-1.64
Rot. Bonds27

About (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide

(2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide (PubChem CID 175995755) has the molecular formula C40H67N13O7 and a molecular weight of 842.06 g/mol. Its IUPAC name is (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide
PubChem CID175995755
Molecular FormulaC40H67N13O7
Molecular Weight842.06 g/mol
Exact Mass841.53
IUPAC Name(2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide
SMILESCC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C40H67N13O7/c1-6-23(4)33(53-32(54)21-48-35(56)24(5)42)39(60)52-31(18-22(2)3)38(59)50-28(14-9-10-16-41)36(57)49-29(15-11-17-46-40(44)45)37(58)51-30(34(43)55)19-25-20-47-27-13-8-7-12-26(25)27/h7-8,12-13,20,22-24,28-31,33,47H,6,9-11,14-19,21,41-42H2,1-5H3,(H2,43,55)(H,48,56)(H,49,57)(H,50,59)(H,51,58)(H,52,60)(H,53,54)(H4,44,45,46)/t23-,24+,28-,29-,30-,31-,33-/m1/s1
InChIKeyYJMJMNSZTDKEFS-CRMILYMZSA-N
XLogP-1.64
TPSA349.92 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.06
LogP ≤ 5-1.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

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)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175825239
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexanamide
CID 10654142
2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302908
2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 175694457
(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175825200
(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 175825206
(2S)-6-amino-N-[(2S,3S)-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]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 155530926
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
CID 155523207
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175825197
(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 25080167
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-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]-5-(diaminomethylideneamino)pentanoic acid
CID 175825212
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19942598

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide?
The IUPAC name of (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide (CID 175995755) is (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide?
The canonical SMILES for (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide is CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide?
The InChIKey is YJMJMNSZTDKEFS-CRMILYMZSA-N. The full InChI is InChI=1S/C40H67N13O7/c1-6-23(4)33(53-32(54)21-48-35(56)24(5)42)39(60)52-31(18-22(2)3)38(59)50-28(14-9-10-16-41)36(57)49-29(15-11-17-46-40(44)45)37(58)51-30(34(43)55)19-25-20-47-27-13-8-7-12-26(25)27/h7-8,12-13,20,22-24,28-31,33,47H,6,9-11,14-19,21,41-42H2,1-5H3,(H2,43,55)(H,48,56)(H,49,57)(H,50,59)(H,51,58)(H,52,60)(H,53,54)(H4,44,45,46)/t23-,24+,28-,29-,30-,31-,33-/m1/s1.
What are the key properties of (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide?
(2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide has a molecular weight of 842.06 g/mol, XLogP of -1.64, 27 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2R,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanamide is sourced from PubChem (CID 175995755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).