N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide

C29H45N9O4 — CID 57393014

IUPACN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1
InChIInChI=1S/C29H45N9O4/c1-18(2)23(33-25(39)21(30)17-31-28(42)24-35-37-38-36-24)27(41)32-22(15-19-11-7-5-8-12-19)26(40)34-29(3,4)16-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,5,7-8,11-12,15-17,30H2,1-4H3,(H,31,42)(H,32,41)(H,33,39)(H,34,40)(H,35,36,37,38)/t21-,22-,23-/m0/s1
InChIKeyHFWBRFLREUPEBQ-VABKMULXSA-N
MW583.74 g/mol
LogP0.99
Rot. Bonds14

About N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide

N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide (PubChem CID 57393014) has the molecular formula C29H45N9O4 and a molecular weight of 583.74 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
PubChem CID57393014
Molecular FormulaC29H45N9O4
Molecular Weight583.74 g/mol
Exact Mass583.36
IUPAC NameN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1
InChIInChI=1S/C29H45N9O4/c1-18(2)23(33-25(39)21(30)17-31-28(42)24-35-37-38-36-24)27(41)32-22(15-19-11-7-5-8-12-19)26(40)34-29(3,4)16-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,5,7-8,11-12,15-17,30H2,1-4H3,(H,31,42)(H,32,41)(H,33,39)(H,34,40)(H,35,36,37,38)/t21-,22-,23-/m0/s1
InChIKeyHFWBRFLREUPEBQ-VABKMULXSA-N
XLogP0.99
TPSA196.88 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 50.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide with MolForge

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Related Compounds

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[(2R)-1-[[(1R)-1-[[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]-dihydroxyphosphaniumyl]-2-phenylethyl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]azanium
CID 78225939
N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
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N-[(1R)-2-hydrazinyl-2-oxo-1-(2H-tetrazol-5-yl)ethyl]-5-phenylpentanamide
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CID 178306478
(2S)-3-methyl-N-[(2S)-1-oxo-1-[[2-oxo-1-[5-(trifluoromethyl)tetrazol-2-yl]pentan-3-yl]amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanamide
CID 59885365
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide (CID 57393014) is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide is CC(C)[C@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1.
What is the InChIKey of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The InChIKey is HFWBRFLREUPEBQ-VABKMULXSA-N. The full InChI is InChI=1S/C29H45N9O4/c1-18(2)23(33-25(39)21(30)17-31-28(42)24-35-37-38-36-24)27(41)32-22(15-19-11-7-5-8-12-19)26(40)34-29(3,4)16-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-23H,5,7-8,11-12,15-17,30H2,1-4H3,(H,31,42)(H,32,41)(H,33,39)(H,34,40)(H,35,36,37,38)/t21-,22-,23-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide has a molecular weight of 583.74 g/mol, XLogP of 0.99, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide is sourced from PubChem (CID 57393014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).