2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid

C54H84N10O15S2 — CID 159802072

About 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid

2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid (PubChem CID 159802072) has the molecular formula C54H84N10O15S2 and a molecular weight of 1177.45 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid
• PubChem CID: 159802072
• Molecular Formula: C54H84N10O15S2
• Molecular Weight: 1177.45 g/mol
• Exact Mass: 1176.56
• IUPAC Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid
• SMILES: CC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)NC(CNC(=O)CCCCCc3ccc4c(n3)NCCC4)C(=O)O)c(C)c2)CCN(CC(C)=O)CC1
• InChI: InChI=1S/C54H84N10O15S2/c1-38-30-45(31-39(2)52(38)81(77,78)60-46(54(72)73)32-57-50(70)15-8-6-7-13-44-18-17-43-12-9-20-56-53(43)58-44)79-29-11-16-49(69)55-19-10-14-48(68)47(37-80(74,75)76)59-51(71)36-64-27-25-62(34-41(4)66)23-21-61(33-40(3)65)22-24-63(26-28-64)35-42(5)67/h17-18,30-31,46-47,60H,6-16,19-29,32-37H2,1-5H3,(H,55,69)(H,56,58)(H,57,70)(H,59,71)(H,72,73)(H,74,75,76)/t46?,47-/m0/s1
• InChIKey: ROKBEJSGOAKHJR-BRQCZXMFSA-N
• XLogP: 0.69
• TPSA: 340.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.45
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid?

The IUPAC name of 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid (CID 159802072) is 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid.

What is the SMILES notation for 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid?

The canonical SMILES for 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid is CC(=O)CN1CCN(CC(C)=O)CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)NC(CNC(=O)CCCCCc3ccc4c(n3)NCCC4)C(=O)O)c(C)c2)CCN(CC(C)=O)CC1.

What is the InChIKey of 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid?

The InChIKey is ROKBEJSGOAKHJR-BRQCZXMFSA-N. The full InChI is InChI=1S/C54H84N10O15S2/c1-38-30-45(31-39(2)52(38)81(77,78)60-46(54(72)73)32-57-50(70)15-8-6-7-13-44-18-17-43-12-9-20-56-53(43)58-44)79-29-11-16-49(69)55-19-10-14-48(68)47(37-80(74,75)76)59-51(71)36-64-27-25-62(34-41(4)66)23-21-61(33-40(3)65)22-24-63(26-28-64)35-42(5)67/h17-18,30-31,46-47,60H,6-16,19-29,32-37H2,1-5H3,(H,55,69)(H,56,58)(H,57,70)(H,59,71)(H,72,73)(H,74,75,76)/t46?,47-/m0/s1.

What are the key properties of 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid?

2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid has a molecular weight of 1177.45 g/mol, XLogP of 0.69, 33 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexanoylamino]propanoic acid is sourced from PubChem (CID 159802072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).