(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide

C34H46N6O3S — CID 58281118

IUPAC(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide
SMILESCC(C)(C)SC[C@H](N)C(=O)C[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NC(C)(C)[C@@H](Cc1ccccc1)C(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C34H46N6O3S/c1-33(2,3)44-22-28(35)31(42)21-25(20-26-19-24-14-9-10-15-29(24)38-26)32(43)39-34(4,5)27(18-23-12-7-6-8-13-23)30(41)16-11-17-37-40-36/h6-10,12-15,19,25,27-28,38H,11,16-18,20-22,35H2,1-5H3,(H,39,43)/t25-,27+,28+/m1/s1
InChIKeyJLLZCKZZYGNOHM-PKXQUSJVSA-N
MW618.85 g/mol
LogP6.56
Rot. Bonds17

About (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide

(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide (PubChem CID 58281118) has the molecular formula C34H46N6O3S and a molecular weight of 618.85 g/mol. Its IUPAC name is (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide
PubChem CID58281118
Molecular FormulaC34H46N6O3S
Molecular Weight618.85 g/mol
Exact Mass618.34
IUPAC Name(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide
SMILESCC(C)(C)SC[C@H](N)C(=O)C[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NC(C)(C)[C@@H](Cc1ccccc1)C(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C34H46N6O3S/c1-33(2,3)44-22-28(35)31(42)21-25(20-26-19-24-14-9-10-15-29(24)38-26)32(43)39-34(4,5)27(18-23-12-7-6-8-13-23)30(41)16-11-17-37-40-36/h6-10,12-15,19,25,27-28,38H,11,16-18,20-22,35H2,1-5H3,(H,39,43)/t25-,27+,28+/m1/s1
InChIKeyJLLZCKZZYGNOHM-PKXQUSJVSA-N
XLogP6.56
TPSA153.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide 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

(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide
CID 58281044
[(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium
CID 58281102
(3S)-3-amino-4-(1H-indol-2-ylmethylamino)-4-oxobutanoic acid
CID 69296115
(2S)-2-amino-N-(1H-indol-2-ylmethyl)-3,3-dimethylbutanamide
CID 90653128
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(1H-indol-2-yl)-2-methylpropanamide
CID 19047777
2-amino-N-[3-(1H-indol-2-yl)propyl]butanamide
CID 67236347
benzyl (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-tert-butylsulfanylpropanoate
CID 70144592
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
6-[2-(1H-indol-2-ylmethyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 123174709
[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243992
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-2-yl)propanoic acid
CID 14678463
1-[2-(1H-indol-2-yl)ethyl]-3-propan-2-ylurea
CID 75385727

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide?
The IUPAC name of (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide (CID 58281118) is (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide.
What is the SMILES notation for (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide?
The canonical SMILES for (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide is CC(C)(C)SC[C@H](N)C(=O)C[C@@H](Cc1cc2ccccc2[nH]1)C(=O)NC(C)(C)[C@@H](Cc1ccccc1)C(=O)CCCN=[N+]=[N-].
What is the InChIKey of (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide?
The InChIKey is JLLZCKZZYGNOHM-PKXQUSJVSA-N. The full InChI is InChI=1S/C34H46N6O3S/c1-33(2,3)44-22-28(35)31(42)21-25(20-26-19-24-14-9-10-15-29(24)38-26)32(43)39-34(4,5)27(18-23-12-7-6-8-13-23)30(41)16-11-17-37-40-36/h6-10,12-15,19,25,27-28,38H,11,16-18,20-22,35H2,1-5H3,(H,39,43)/t25-,27+,28+/m1/s1.
What are the key properties of (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide?
(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide has a molecular weight of 618.85 g/mol, XLogP of 6.56, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-(1H-indol-2-ylmethyl)-4-oxohexanamide is sourced from PubChem (CID 58281118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).