(2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C38H65N9O8 — CID 167088022

About (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167088022) has the molecular formula C38H65N9O8 and a molecular weight of 775.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167088022
• Molecular Formula: C38H65N9O8
• Molecular Weight: 775.99 g/mol
• Exact Mass: 775.50
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-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)NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN1)C(=O)O
• InChI: InChI=1S/C38H65N9O8/c1-24(2)21-32(38(54)55)47-37(53)31(22-25-12-14-27(48)15-13-25)46-35(51)29-16-17-33(49)42-20-8-5-10-28(41)34(50)45-30(11-4-7-19-40)36(52)44-26(23-43-29)9-3-6-18-39/h12-15,24,26,28-32,43,48H,3-11,16-23,39-41H2,1-2H3,(H,42,49)(H,44,52)(H,45,50)(H,46,51)(H,47,53)(H,54,55)/t26-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: OJDMECDJSBYANH-LQPYQXOBSA-N
• XLogP: -0.37
• TPSA: 293.12 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	775.99
LogP ≤ 5	-0.37
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,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 167088022) is (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-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)NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is OJDMECDJSBYANH-LQPYQXOBSA-N. The full InChI is InChI=1S/C38H65N9O8/c1-24(2)21-32(38(54)55)47-37(53)31(22-25-12-14-27(48)15-13-25)46-35(51)29-16-17-33(49)42-20-8-5-10-28(41)34(50)45-30(11-4-7-19-40)36(52)44-26(23-43-29)9-3-6-18-39/h12-15,24,26,28-32,43,48H,3-11,16-23,39-41H2,1-2H3,(H,42,49)(H,44,52)(H,45,50)(H,46,51)(H,47,53)(H,54,55)/t26-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 775.99 g/mol, XLogP of -0.37, 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,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167088022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).