(2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C35H57N9O9 — CID 167087862

About (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167087862) has the molecular formula C35H57N9O9 and a molecular weight of 747.89 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167087862
• Molecular Formula: C35H57N9O9
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CNC(=O)CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
• InChI: InChI=1S/C35H57N9O9/c1-20(2)17-27(35(52)53)43-33(50)26(18-21-9-11-22(45)12-10-21)42-34(51)28-19-39-29(46)14-13-23(38)30(47)40-24(7-3-5-15-36)31(48)41-25(32(49)44-28)8-4-6-16-37/h9-12,20,23-28,45H,3-8,13-19,36-38H2,1-2H3,(H,39,46)(H,40,47)(H,41,48)(H,42,51)(H,43,50)(H,44,49)(H,52,53)/t23-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: QFTZKPGUYPNDGM-QUQVWLGBSA-N
• XLogP: -2.02
• TPSA: 310.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 167087862) is (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CNC(=O)CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is QFTZKPGUYPNDGM-QUQVWLGBSA-N. The full InChI is InChI=1S/C35H57N9O9/c1-20(2)17-27(35(52)53)43-33(50)26(18-21-9-11-22(45)12-10-21)42-34(51)28-19-39-29(46)14-13-23(38)30(47)40-24(7-3-5-15-36)31(48)41-25(32(49)44-28)8-4-6-16-37/h9-12,20,23-28,45H,3-8,13-19,36-38H2,1-2H3,(H,39,46)(H,40,47)(H,41,48)(H,42,51)(H,43,50)(H,44,49)(H,52,53)/t23-,24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 747.89 g/mol, XLogP of -2.02, 17 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3S,6S,9S,12S)-12-amino-6,9-bis(4-aminobutyl)-5,8,11,15-tetraoxo-1,4,7,10-tetrazacyclopentadecane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167087862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).