N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide

C45H66N14O11 — CID 169450460

About N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide

N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide (PubChem CID 169450460) has the molecular formula C45H66N14O11 and a molecular weight of 979.11 g/mol. Its IUPAC name is N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide
• PubChem CID: 169450460
• Molecular Formula: C45H66N14O11
• Molecular Weight: 979.11 g/mol
• Exact Mass: 978.50
• IUPAC Name: N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide
• SMILES: CC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C45H66N14O11/c1-29(60)57-35(7-3-5-19-50-42(67)26-54-40(65)15-13-38(63)52-21-17-32-24-48-28-56-32)44(69)59-36(22-30-8-10-33(61)11-9-30)45(70)58-34(43(46)68)6-2-4-18-49-41(66)25-53-39(64)14-12-37(62)51-20-16-31-23-47-27-55-31/h8-11,23-24,27-28,34-36,61H,2-7,12-22,25-26H2,1H3,(H2,46,68)(H,47,55)(H,48,56)(H,49,66)(H,50,67)(H,51,62)(H,52,63)(H,53,64)(H,54,65)(H,57,60)(H,58,70)(H,59,69)/t34?,35-,36-/m0/s1
• InChIKey: SVENBCGZRXROGZ-NXSNGYACSA-N
• XLogP: -2.58
• TPSA: 382.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.11
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide?

The IUPAC name of N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide (CID 169450460) is N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide.

What is the SMILES notation for N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide?

The canonical SMILES for N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide is CC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(N)=O.

What is the InChIKey of N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide?

The InChIKey is SVENBCGZRXROGZ-NXSNGYACSA-N. The full InChI is InChI=1S/C45H66N14O11/c1-29(60)57-35(7-3-5-19-50-42(67)26-54-40(65)15-13-38(63)52-21-17-32-24-48-28-56-32)44(69)59-36(22-30-8-10-33(61)11-9-30)45(70)58-34(43(46)68)6-2-4-18-49-41(66)25-53-39(64)14-12-37(62)51-20-16-31-23-47-27-55-31/h8-11,23-24,27-28,34-36,61H,2-7,12-22,25-26H2,1H3,(H2,46,68)(H,47,55)(H,48,56)(H,49,66)(H,50,67)(H,51,62)(H,52,63)(H,53,64)(H,54,65)(H,57,60)(H,58,70)(H,59,69)/t34?,35-,36-/m0/s1.

What are the key properties of N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide?

N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide has a molecular weight of 979.11 g/mol, XLogP of -2.58, 34 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[5-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-6-oxohexyl]amino]-2-oxoethyl]-N-[2-(1H-imidazol-5-yl)ethyl]butanediamide is sourced from PubChem (CID 169450460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).