(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide

C52H71N11O9 — CID 58877453

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide (PubChem CID 58877453) has the molecular formula C52H71N11O9 and a molecular weight of 994.21 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide
• PubChem CID: 58877453
• Molecular Formula: C52H71N11O9
• Molecular Weight: 994.21 g/mol
• Exact Mass: 993.54
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)NCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)CC)cc2)C2CCCCC2)cc1
• InChI: InChI=1S/C52H71N11O9/c1-4-31(2)45(62-49(69)41(60-32(3)64)26-33-16-20-39(65)21-17-33)51(71)61-40(22-23-43(53)66)48(68)58-28-35-12-10-34(11-13-35)27-56-44(67)30-57-46(37-8-6-5-7-9-37)52(72)63-25-24-42(63)50(70)59-29-36-14-18-38(19-15-36)47(54)55/h10-21,31,37,40-42,45-46,57,65H,4-9,22-30H2,1-3H3,(H2,53,66)(H3,54,55)(H,56,67)(H,58,68)(H,59,70)(H,60,64)(H,61,71)(H,62,69)/t31?,40-,41-,42-,45-,46+/m0/s1
• InChIKey: YWZVEJPEGVYXFC-FGICKFMJSA-N
• XLogP: 1.39
• TPSA: 320.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.21
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide (CID 58877453) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)NCc2ccc(CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)CC)cc2)C2CCCCC2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide?

The InChIKey is YWZVEJPEGVYXFC-FGICKFMJSA-N. The full InChI is InChI=1S/C52H71N11O9/c1-4-31(2)45(62-49(69)41(60-32(3)64)26-33-16-20-39(65)21-17-33)51(71)61-40(22-23-43(53)66)48(68)58-28-35-12-10-34(11-13-35)27-56-44(67)30-57-46(37-8-6-5-7-9-37)52(72)63-25-24-42(63)50(70)59-29-36-14-18-38(19-15-36)47(54)55/h10-21,31,37,40-42,45-46,57,65H,4-9,22-30H2,1-3H3,(H2,53,66)(H3,54,55)(H,56,67)(H,58,68)(H,59,70)(H,60,64)(H,61,71)(H,62,69)/t31?,40-,41-,42-,45-,46+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide has a molecular weight of 994.21 g/mol, XLogP of 1.39, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-N-[[4-[[[2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetyl]amino]methyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 58877453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).