(6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid

C49H76N12O12 — CID 59600020

About (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid

(6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid (PubChem CID 59600020) has the molecular formula C49H76N12O12 and a molecular weight of 1025.22 g/mol. Its IUPAC name is (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid
• PubChem CID: 59600020
• Molecular Formula: C49H76N12O12
• Molecular Weight: 1025.22 g/mol
• Exact Mass: 1024.57
• IUPAC Name: (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid
• SMILES: CC(=O)NC1CCCC1C(=O)N[C@@H](CCCCC(=O)O)C(=O)NC1CNCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCC1C(=O)N[C@@H](CCCCN)C(=O)NC1CNCC1C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C49H76N12O12/c1-26(42(51)66)54-45(69)32-22-52-24-39(32)60-48(72)37(12-5-6-20-50)58-44(68)31-10-8-14-35(31)56-49(73)38(21-28-16-18-29(63)19-17-28)59-46(70)33-23-53-25-40(33)61-47(71)36(11-3-4-15-41(64)65)57-43(67)30-9-7-13-34(30)55-27(2)62/h16-19,26,30-40,52-53,63H,3-15,20-25,50H2,1-2H3,(H2,51,66)(H,54,69)(H,55,62)(H,56,73)(H,57,67)(H,58,68)(H,59,70)(H,60,72)(H,61,71)(H,64,65)/t26-,30?,31?,32?,33?,34?,35?,36-,37-,38-,39?,40?/m0/s1
• InChIKey: OITCDYYKPOIFPX-NOTJICRDSA-N
• XLogP: -2.85
• TPSA: 383.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.22
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid?

The IUPAC name of (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid (CID 59600020) is (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid.

What is the SMILES notation for (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid?

The canonical SMILES for (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid is CC(=O)NC1CCCC1C(=O)N[C@@H](CCCCC(=O)O)C(=O)NC1CNCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC1CCCC1C(=O)N[C@@H](CCCCN)C(=O)NC1CNCC1C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid?

The InChIKey is OITCDYYKPOIFPX-NOTJICRDSA-N. The full InChI is InChI=1S/C49H76N12O12/c1-26(42(51)66)54-45(69)32-22-52-24-39(32)60-48(72)37(12-5-6-20-50)58-44(68)31-10-8-14-35(31)56-49(73)38(21-28-16-18-29(63)19-17-28)59-46(70)33-23-53-25-40(33)61-47(71)36(11-3-4-15-41(64)65)57-43(67)30-9-7-13-34(30)55-27(2)62/h16-19,26,30-40,52-53,63H,3-15,20-25,50H2,1-2H3,(H2,51,66)(H,54,69)(H,55,62)(H,56,73)(H,57,67)(H,58,68)(H,59,70)(H,60,72)(H,61,71)(H,64,65)/t26-,30?,31?,32?,33?,34?,35?,36-,37-,38-,39?,40?/m0/s1.

What are the key properties of (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid?

(6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid has a molecular weight of 1025.22 g/mol, XLogP of -2.85, 27 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(2-acetamidocyclopentanecarbonyl)amino]-7-[[4-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 59600020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).