(1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide

C37H53N5O7 — CID 70349887

IUPAC(1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)c1cccnc1N(C)C(=O)[C@]1(C(C)C)C(=O)C(NC(=O)COc2ccccc2)CCC(=O)C1[C@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C37H53N5O7/c1-8-23(6)31(39)32(45)25-15-12-18-40-35(25)42(7)36(48)37(22(4)5)30(33(46)26(38)19-21(2)3)28(43)17-16-27(34(37)47)41-29(44)20-49-24-13-10-9-11-14-24/h9-15,18,21-23,26-27,30-31,33,46H,8,16-17,19-20,38-39H2,1-7H3,(H,41,44)/t23-,26-,27?,30?,31-,33+,37-/m0/s1
InChIKeyZVYHQKZYUJZBHU-LZTHRMMTSA-N
MW679.86 g/mol
LogP3.09
Rot. Bonds15

About (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide

(1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide (PubChem CID 70349887) has the molecular formula C37H53N5O7 and a molecular weight of 679.86 g/mol. Its IUPAC name is (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide
PubChem CID70349887
Molecular FormulaC37H53N5O7
Molecular Weight679.86 g/mol
Exact Mass679.39
IUPAC Name(1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)c1cccnc1N(C)C(=O)[C@]1(C(C)C)C(=O)C(NC(=O)COc2ccccc2)CCC(=O)C1[C@H](O)[C@@H](N)CC(C)C
InChIInChI=1S/C37H53N5O7/c1-8-23(6)31(39)32(45)25-15-12-18-40-35(25)42(7)36(48)37(22(4)5)30(33(46)26(38)19-21(2)3)28(43)17-16-27(34(37)47)41-29(44)20-49-24-13-10-9-11-14-24/h9-15,18,21-23,26-27,30-31,33,46H,8,16-17,19-20,38-39H2,1-7H3,(H,41,44)/t23-,26-,27?,30?,31-,33+,37-/m0/s1
InChIKeyZVYHQKZYUJZBHU-LZTHRMMTSA-N
XLogP3.09
TPSA195.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.86
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide?
The IUPAC name of (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide (CID 70349887) is (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide.
What is the SMILES notation for (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide?
The canonical SMILES for (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide is CC[C@H](C)[C@H](N)C(=O)c1cccnc1N(C)C(=O)[C@]1(C(C)C)C(=O)C(NC(=O)COc2ccccc2)CCC(=O)C1[C@H](O)[C@@H](N)CC(C)C.
What is the InChIKey of (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide?
The InChIKey is ZVYHQKZYUJZBHU-LZTHRMMTSA-N. The full InChI is InChI=1S/C37H53N5O7/c1-8-23(6)31(39)32(45)25-15-12-18-40-35(25)42(7)36(48)37(22(4)5)30(33(46)26(38)19-21(2)3)28(43)17-16-27(34(37)47)41-29(44)20-49-24-13-10-9-11-14-24/h9-15,18,21-23,26-27,30-31,33,46H,8,16-17,19-20,38-39H2,1-7H3,(H,41,44)/t23-,26-,27?,30?,31-,33+,37-/m0/s1.
What are the key properties of (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide?
(1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide has a molecular weight of 679.86 g/mol, XLogP of 3.09, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-N-[3-[(2S,3S)-2-amino-3-methylpentanoyl]-2-pyridinyl]-N-methyl-3,7-dioxo-6-[(2-phenoxyacetyl)amino]-1-propan-2-ylcycloheptane-1-carboxamide is sourced from PubChem (CID 70349887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).