(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide

C27H41N7O3 — CID 58384354

IUPAC(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESCC[C@]1(NC(=O)[C@@H]2C[C@H](N=[N+]=[N-])CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CCCc2ccccc21
InChIInChI=1S/C27H41N7O3/c1-7-27(14-10-12-18-11-8-9-13-20(18)27)31-24(36)21-15-19(32-33-28)16-34(21)25(37)22(26(3,4)5)30-23(35)17(2)29-6/h8-9,11,13,17,19,21-22,29H,7,10,12,14-16H2,1-6H3,(H,30,35)(H,31,36)/t17-,19-,21-,22+,27-/m0/s1
InChIKeyDXTRZOULGRPMHE-DEWITRGZSA-N
MW511.67 g/mol
LogP3.16
Rot. Bonds8

About (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 58384354) has the molecular formula C27H41N7O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide
PubChem CID58384354
Molecular FormulaC27H41N7O3
Molecular Weight511.67 g/mol
Exact Mass511.33
IUPAC Name(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESCC[C@]1(NC(=O)[C@@H]2C[C@H](N=[N+]=[N-])CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CCCc2ccccc21
InChIInChI=1S/C27H41N7O3/c1-7-27(14-10-12-18-11-8-9-13-20(18)27)31-24(36)21-15-19(32-33-28)16-34(21)25(37)22(26(3,4)5)30-23(35)17(2)29-6/h8-9,11,13,17,19,21-22,29H,7,10,12,14-16H2,1-6H3,(H,30,35)(H,31,36)/t17-,19-,21-,22+,27-/m0/s1
InChIKeyDXTRZOULGRPMHE-DEWITRGZSA-N
XLogP3.16
TPSA139.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide (CID 58384354) is (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide is CC[C@]1(NC(=O)[C@@H]2C[C@H](N=[N+]=[N-])CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CCCc2ccccc21.
What is the InChIKey of (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is DXTRZOULGRPMHE-DEWITRGZSA-N. The full InChI is InChI=1S/C27H41N7O3/c1-7-27(14-10-12-18-11-8-9-13-20(18)27)31-24(36)21-15-19(32-33-28)16-34(21)25(37)22(26(3,4)5)30-23(35)17(2)29-6/h8-9,11,13,17,19,21-22,29H,7,10,12,14-16H2,1-6H3,(H,30,35)(H,31,36)/t17-,19-,21-,22+,27-/m0/s1.
What are the key properties of (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide?
(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-ethyl-3,4-dihydro-2H-naphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).