(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

C36H45ClFN5O4 — CID 102005861

About (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (PubChem CID 102005861) has the molecular formula C36H45ClFN5O4 and a molecular weight of 666.24 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• PubChem CID: 102005861
• Molecular Formula: C36H45ClFN5O4
• Molecular Weight: 666.24 g/mol
• Exact Mass: 665.31
• IUPAC Name: (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cc(Cl)ccc2C[C@H]1O
• InChI: InChI=1S/C36H45ClFN5O4/c1-36(2,3)41-35(47)31-22-42(20-24-5-4-12-39-19-24)13-14-43(31)21-29(44)16-26(15-23-6-10-28(38)11-7-23)34(46)40-33-30-18-27(37)9-8-25(30)17-32(33)45/h4-12,18-19,26,29,31-33,44-45H,13-17,20-22H2,1-3H3,(H,40,46)(H,41,47)/t26-,29+,31+,32-,33+/m1/s1
• InChIKey: CJJSMLUCQNDNAH-PCVCSSDNSA-N
• XLogP: 3.66
• TPSA: 118.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.24
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide (CID 102005861) is (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1c2cc(Cl)ccc2C[C@H]1O.

What is the InChIKey of (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

The InChIKey is CJJSMLUCQNDNAH-PCVCSSDNSA-N. The full InChI is InChI=1S/C36H45ClFN5O4/c1-36(2,3)41-35(47)31-22-42(20-24-5-4-12-39-19-24)13-14-43(31)21-29(44)16-26(15-23-6-10-28(38)11-7-23)34(46)40-33-30-18-27(37)9-8-25(30)17-32(33)45/h4-12,18-19,26,29,31-33,44-45H,13-17,20-22H2,1-3H3,(H,40,46)(H,41,47)/t26-,29+,31+,32-,33+/m1/s1.

What are the key properties of (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide?

(2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide has a molecular weight of 666.24 g/mol, XLogP of 3.66, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-1-[(2S,4R)-5-[[(1S,2R)-6-chloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-fluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 102005861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).