N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C56H69N11O9S — CID 158889910

About N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 158889910) has the molecular formula C56H69N11O9S and a molecular weight of 1072.30 g/mol. Its IUPAC name is N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• PubChem CID: 158889910
• Molecular Formula: C56H69N11O9S
• Molecular Weight: 1072.30 g/mol
• Exact Mass: 1071.50
• IUPAC Name: N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)N2CCC(c3cc(NC(=O)c4cccc(-c5ccn[nH]5)n4)n(-c4ccccn4)n3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H69N11O9S/c1-35(37-12-14-39(15-13-37)52-36(2)58-34-77-52)60-54(72)42-32-40(68)31-41(42)51(71)53(56(3,4)5)63-49(69)19-25-74-27-29-76-30-28-75-26-20-50(70)66-23-17-38(18-24-66)46-33-48(67(65-46)47-11-6-7-21-57-47)62-55(73)45-10-8-9-43(61-45)44-16-22-59-64-44/h6-16,21-22,33-35,38,40-42,53,68H,17-20,23-32H2,1-5H3,(H,59,64)(H,60,72)(H,62,73)(H,63,69)/t35-,40-,41?,42+,53+/m0/s1
• InChIKey: HDJHMBQFHLPOJE-MCLPNWECSA-N
• XLogP: 6.64
• TPSA: 257.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.30
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 158889910) is N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CC2C(=O)[C@@H](NC(=O)CCOCCOCCOCCC(=O)N2CCC(c3cc(NC(=O)c4cccc(-c5ccn[nH]5)n4)n(-c4ccccn4)n3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The InChIKey is HDJHMBQFHLPOJE-MCLPNWECSA-N. The full InChI is InChI=1S/C56H69N11O9S/c1-35(37-12-14-39(15-13-37)52-36(2)58-34-77-52)60-54(72)42-32-40(68)31-41(42)51(71)53(56(3,4)5)63-49(69)19-25-74-27-29-76-30-28-75-26-20-50(70)66-23-17-38(18-24-66)46-33-48(67(65-46)47-11-6-7-21-57-47)62-55(73)45-10-8-9-43(61-45)44-16-22-59-64-44/h6-16,21-22,33-35,38,40-42,53,68H,17-20,23-32H2,1-5H3,(H,59,64)(H,60,72)(H,62,73)(H,63,69)/t35-,40-,41?,42+,53+/m0/s1.

What are the key properties of N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 1072.30 g/mol, XLogP of 6.64, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-[2-[2-[3-[[(2S)-1-[(2R,4S)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]cyclopentyl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-1-pyridin-2-ylpyrazol-5-yl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 158889910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).