(2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide

About (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide

(2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 134283751) has the molecular formula C31H41N9O4 and a molecular weight of 603.73 g/mol. Its IUPAC name is (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
PubChem CID	134283751
Molecular Formula	C31H41N9O4
Molecular Weight	603.73 g/mol
Exact Mass	603.33
IUPAC Name	(2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
SMILES	CCC(C)C(NC(=O)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChI	InChI=1S/C31H41N9O4/c1-3-20(2)28(35-27(41)17-21-11-5-4-6-12-21)30(43)34-23(14-9-10-16-32)31(44)40-24-15-8-7-13-22(24)18-25(40)29(42)33-19-26-36-38-39-37-26/h4-8,11-13,15,20,23,25,28H,3,9-10,14,16-19,32H2,1-2H3,(H,33,42)(H,34,43)(H,35,41)(H,36,37,38,39)/t20?,23?,25-,28?/m0/s1
InChIKey	GBXFMADRZCQGSK-PFZORWLESA-N
XLogP	1.16
TPSA	188.09 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The IUPAC name of (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (CID 134283751) is (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide.

What is the SMILES notation for (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The canonical SMILES for (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is CCC(C)C(NC(=O)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1.

What is the InChIKey of (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

The InChIKey is GBXFMADRZCQGSK-PFZORWLESA-N. The full InChI is InChI=1S/C31H41N9O4/c1-3-20(2)28(35-27(41)17-21-11-5-4-6-12-21)30(43)34-23(14-9-10-16-32)31(44)40-24-15-8-7-13-22(24)18-25(40)29(42)33-19-26-36-38-39-37-26/h4-8,11-13,15,20,23,25,28H,3,9-10,14,16-19,32H2,1-2H3,(H,33,42)(H,34,43)(H,35,41)(H,36,37,38,39)/t20?,23?,25-,28?/m0/s1.

What are the key properties of (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?

(2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 603.73 g/mol, XLogP of 1.16, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-amino-2-[[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]hexanoyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 134283751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).