(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C31H42N4O4 — CID 5388929

IUPAC(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
InChIKeyQKPXPZYQPBWDHS-MCJAPYMPSA-N
MW534.70 g/mol
LogP3.37
Rot. Bonds8

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 5388929) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
PubChem CID5388929
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Name(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
InChIKeyQKPXPZYQPBWDHS-MCJAPYMPSA-N
XLogP3.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 5388929) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is QKPXPZYQPBWDHS-MCJAPYMPSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 534.70 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 5388929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).