(5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

C52H63N9O9 — CID 146311022

About (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid

(5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (PubChem CID 146311022) has the molecular formula C52H63N9O9 and a molecular weight of 958.13 g/mol. Its IUPAC name is (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• PubChem CID: 146311022
• Molecular Formula: C52H63N9O9
• Molecular Weight: 958.13 g/mol
• Exact Mass: 957.47
• IUPAC Name: (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid
• SMILES: CCCC[C@H](NC(=O)C1(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)Cc2ccccc2C1)C(N)=O
• InChI: InChI=1S/C52H63N9O9/c1-3-4-17-41(47(53)66)59-50(69)52(31-37-15-6-7-16-38(37)32-52)61-49(68)43(20-11-21-46(64)65)58-48(67)42(19-9-10-29-55-44(62)27-24-36-14-12-28-54-33-36)57-45(63)30-35-22-25-39(26-23-35)56-51(70)60-40-18-8-5-13-34(40)2/h5-8,12-16,18,22-28,33,41-43H,3-4,9-11,17,19-21,29-32H2,1-2H3,(H2,53,66)(H,55,62)(H,57,63)(H,58,67)(H,59,69)(H,61,68)(H,64,65)(H2,56,60,70)/b27-24+/t41-,42-,43-/m0/s1
• InChIKey: UMLQAVCTJYZTCC-ZBVGNPJBSA-N
• XLogP: 4.62
• TPSA: 279.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.13
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid (CID 146311022) is (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is CCCC[C@H](NC(=O)C1(NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)Cc2ccccc2C1)C(N)=O.

What is the InChIKey of (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

The InChIKey is UMLQAVCTJYZTCC-ZBVGNPJBSA-N. The full InChI is InChI=1S/C52H63N9O9/c1-3-4-17-41(47(53)66)59-50(69)52(31-37-15-6-7-16-38(37)32-52)61-49(68)43(20-11-21-46(64)65)58-48(67)42(19-9-10-29-55-44(62)27-24-36-14-12-28-54-33-36)57-45(63)30-35-22-25-39(26-23-35)56-51(70)60-40-18-8-5-13-34(40)2/h5-8,12-16,18,22-28,33,41-43H,3-4,9-11,17,19-21,29-32H2,1-2H3,(H2,53,66)(H,55,62)(H,57,63)(H,58,67)(H,59,69)(H,61,68)(H,64,65)(H2,56,60,70)/b27-24+/t41-,42-,43-/m0/s1.

What are the key properties of (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid?

(5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid has a molecular weight of 958.13 g/mol, XLogP of 4.62, 26 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[2-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]amino]-5-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]hexanoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 146311022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).