(5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid

C42H50N8O8 — CID 25185732

About (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid

(5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid (PubChem CID 25185732) has the molecular formula C42H50N8O8 and a molecular weight of 794.91 g/mol. Its IUPAC name is (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid
• PubChem CID: 25185732
• Molecular Formula: C42H50N8O8
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.38
• IUPAC Name: (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid
• SMILES: NC(=O)C1(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4o3)cc2)CCCCC1
• InChI: InChI=1S/C42H50N8O8/c43-40(57)42(22-5-1-6-23-42)50-39(56)33(13-8-15-37(53)54)48-38(55)32(12-4-7-25-45-35(51)21-18-29-10-9-24-44-27-29)47-36(52)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-14-34(31)58-41/h2-3,9-11,14,16-21,24,27,32-33H,1,4-8,12-13,15,22-23,25-26H2,(H2,43,57)(H,45,51)(H,46,49)(H,47,52)(H,48,55)(H,50,56)(H,53,54)/b21-18+/t32-,33-/m0/s1
• InChIKey: KCHWAIVFBMDFOL-NIFAKQDOSA-N
• XLogP: 4.04
• TPSA: 247.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid (CID 25185732) is (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid is NC(=O)C1(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4o3)cc2)CCCCC1.

What is the InChIKey of (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid?

The InChIKey is KCHWAIVFBMDFOL-NIFAKQDOSA-N. The full InChI is InChI=1S/C42H50N8O8/c43-40(57)42(22-5-1-6-23-42)50-39(56)33(13-8-15-37(53)54)48-38(55)32(12-4-7-25-45-35(51)21-18-29-10-9-24-44-27-29)47-36(52)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-14-34(31)58-41/h2-3,9-11,14,16-21,24,27,32-33H,1,4-8,12-13,15,22-23,25-26H2,(H2,43,57)(H,45,51)(H,46,49)(H,47,52)(H,48,55)(H,50,56)(H,53,54)/b21-18+/t32-,33-/m0/s1.

What are the key properties of (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid?

(5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid has a molecular weight of 794.91 g/mol, XLogP of 4.04, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[(2S)-2-[[2-[4-(1,3-benzoxazol-2-ylamino)phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-[(1-carbamoylcyclohexyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 25185732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).