(2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride

C30H38ClN5O7S — CID 134688540

IUPAC(2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc3oc(=O)cc(C)c3c2)cc1.Cl
InChIInChI=1S/C30H37N5O7S.ClH/c1-19-8-11-22(12-9-19)43(40,41)32-18-27(36)35-15-5-7-25(35)30(39)34-24(6-3-4-14-31)29(38)33-21-10-13-26-23(17-21)20(2)16-28(37)42-26;/h8-13,16-17,24-25,32H,3-7,14-15,18,31H2,1-2H3,(H,33,38)(H,34,39);1H/t24-,25-;/m0./s1
InChIKeyOZXVBDNSFMTGPY-DKIIUIKKSA-N
MW648.18 g/mol
LogP2.35
Rot. Bonds12

About (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 134688540) has the molecular formula C30H38ClN5O7S and a molecular weight of 648.18 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID134688540
Molecular FormulaC30H38ClN5O7S
Molecular Weight648.18 g/mol
Exact Mass647.22
IUPAC Name(2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc3oc(=O)cc(C)c3c2)cc1.Cl
InChIInChI=1S/C30H37N5O7S.ClH/c1-19-8-11-22(12-9-19)43(40,41)32-18-27(36)35-15-5-7-25(35)30(39)34-24(6-3-4-14-31)29(38)33-21-10-13-26-23(17-21)20(2)16-28(37)42-26;/h8-13,16-17,24-25,32H,3-7,14-15,18,31H2,1-2H3,(H,33,38)(H,34,39);1H/t24-,25-;/m0./s1
InChIKeyOZXVBDNSFMTGPY-DKIIUIKKSA-N
XLogP2.35
TPSA180.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.18
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride (CID 134688540) is (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc3oc(=O)cc(C)c3c2)cc1.Cl.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is OZXVBDNSFMTGPY-DKIIUIKKSA-N. The full InChI is InChI=1S/C30H37N5O7S.ClH/c1-19-8-11-22(12-9-19)43(40,41)32-18-27(36)35-15-5-7-25(35)30(39)34-24(6-3-4-14-31)29(38)33-21-10-13-26-23(17-21)20(2)16-28(37)42-26;/h8-13,16-17,24-25,32H,3-7,14-15,18,31H2,1-2H3,(H,33,38)(H,34,39);1H/t24-,25-;/m0./s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 648.18 g/mol, XLogP of 2.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[(4-methyl-2-oxochromen-6-yl)amino]-1-oxohexan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 134688540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).