3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C72H116N14O18S2 — CID 146605412

About 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 146605412) has the molecular formula C72H116N14O18S2 and a molecular weight of 1529.93 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 146605412
• Molecular Formula: C72H116N14O18S2
• Molecular Weight: 1529.93 g/mol
• Exact Mass: 1528.80
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CC(=O)NC(CCS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(=O)NC(CS)C(=O)NC(CCCCNC(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C72H116N14O18S2/c1-48(2)75-26-10-8-15-56(65(92)77-29-31-100-33-35-102-37-39-104-41-40-103-38-36-101-34-32-99-30-24-64(90)91)82-71(98)62(47-106)81-63(89)46-79-66(93)60(45-52-18-21-53-13-6-7-14-54(53)43-52)85-68(95)58(17-12-28-78-72(73)74)83-67(94)57(16-9-11-27-76-49(3)4)84-70(97)61(44-51-19-22-55(88)23-20-51)86-69(96)59(25-42-105)80-50(5)87/h6-7,13-14,18-23,43,48-49,56-62,75-76,88,105-106H,8-12,15-17,24-42,44-47H2,1-5H3,(H,77,92)(H,79,93)(H,80,87)(H,81,89)(H,82,98)(H,83,94)(H,84,97)(H,85,95)(H,86,96)(H,90,91)(H4,73,74,78)/t56?,57?,58-,59?,60?,61?,62?/m1/s1
• InChIKey: UTJOXRJWAAULJL-CDWFJZKKSA-N
• XLogP: 0.19
• TPSA: 463.27 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 60
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.93
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 146605412) is 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(=O)NC(CCS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(=O)NC(CS)C(=O)NC(CCCCNC(C)C)C(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is UTJOXRJWAAULJL-CDWFJZKKSA-N. The full InChI is InChI=1S/C72H116N14O18S2/c1-48(2)75-26-10-8-15-56(65(92)77-29-31-100-33-35-102-37-39-104-41-40-103-38-36-101-34-32-99-30-24-64(90)91)82-71(98)62(47-106)81-63(89)46-79-66(93)60(45-52-18-21-53-13-6-7-14-54(53)43-52)85-68(95)58(17-12-28-78-72(73)74)83-67(94)57(16-9-11-27-76-49(3)4)84-70(97)61(44-51-19-22-55(88)23-20-51)86-69(96)59(25-42-105)80-50(5)87/h6-7,13-14,18-23,43,48-49,56-62,75-76,88,105-106H,8-12,15-17,24-42,44-47H2,1-5H3,(H,77,92)(H,79,93)(H,80,87)(H,81,89)(H,82,98)(H,83,94)(H,84,97)(H,85,95)(H,86,96)(H,90,91)(H4,73,74,78)/t56?,57?,58-,59?,60?,61?,62?/m1/s1.

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1529.93 g/mol, XLogP of 0.19, 60 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[[2-[[2-[[2-[[2-[[(2R)-2-[[2-[[2-[(2-acetamido-4-sulfanylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 146605412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).