(2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C37H61N9O9 — CID 167087825

About (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167087825) has the molecular formula C37H61N9O9 and a molecular weight of 775.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167087825
• Molecular Formula: C37H61N9O9
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.46
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-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]1CCC(=O)NCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
• InChI: InChI=1S/C37H61N9O9/c1-22(2)20-30(37(54)55)46-36(53)29(21-23-11-13-24(47)14-12-23)45-35(52)28-15-16-31(48)41-19-7-8-25(40)32(49)42-26(9-3-5-17-38)33(50)43-27(34(51)44-28)10-4-6-18-39/h11-14,22,25-30,47H,3-10,15-21,38-40H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,53)(H,54,55)/t25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: UMTMYSHOKAKYHA-WPMUBMLPSA-N
• XLogP: -1.24
• TPSA: 310.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	-1.24
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-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 167087825) is (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-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]1CCC(=O)NCCC[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-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is UMTMYSHOKAKYHA-WPMUBMLPSA-N. The full InChI is InChI=1S/C37H61N9O9/c1-22(2)20-30(37(54)55)46-36(53)29(21-23-11-13-24(47)14-12-23)45-35(52)28-15-16-31(48)41-19-7-8-25(40)32(49)42-26(9-3-5-17-38)33(50)43-27(34(51)44-28)10-4-6-18-39/h11-14,22,25-30,47H,3-10,15-21,38-40H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,53)(H,54,55)/t25-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 775.95 g/mol, XLogP of -1.24, 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-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167087825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).