(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide

C28H38N6O3 — CID 42609700

IUPAC(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
InChIInChI=1S/C28H38N6O3/c1-18-14-17-34(28(37)23(20-10-5-4-6-11-20)33-26(35)19(2)29-3)24(18)27(36)32-22-13-8-7-12-21(22)25-30-15-9-16-31-25/h7-9,12-13,15-16,18-20,23-24,29H,4-6,10-11,14,17H2,1-3H3,(H,32,36)(H,33,35)/t18-,19-,23-,24-/m0/s1
InChIKeyHNXBUVYVPBCESY-WJNSRDFLSA-N
MW506.65 g/mol
LogP2.99
Rot. Bonds8

About (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide

(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide (PubChem CID 42609700) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide
PubChem CID42609700
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1
InChIInChI=1S/C28H38N6O3/c1-18-14-17-34(28(37)23(20-10-5-4-6-11-20)33-26(35)19(2)29-3)24(18)27(36)32-22-13-8-7-12-21(22)25-30-15-9-16-31-25/h7-9,12-13,15-16,18-20,23-24,29H,4-6,10-11,14,17H2,1-3H3,(H,32,36)(H,33,35)/t18-,19-,23-,24-/m0/s1
InChIKeyHNXBUVYVPBCESY-WJNSRDFLSA-N
XLogP2.99
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide (CID 42609700) is (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](C)[C@H]1C(=O)Nc1ccccc1-c1ncccn1)C1CCCCC1.
What is the InChIKey of (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is HNXBUVYVPBCESY-WJNSRDFLSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-18-14-17-34(28(37)23(20-10-5-4-6-11-20)33-26(35)19(2)29-3)24(18)27(36)32-22-13-8-7-12-21(22)25-30-15-9-16-31-25/h7-9,12-13,15-16,18-20,23-24,29H,4-6,10-11,14,17H2,1-3H3,(H,32,36)(H,33,35)/t18-,19-,23-,24-/m0/s1.
What are the key properties of (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide?
(2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-methyl-N-(2-pyrimidin-2-ylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42609700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).