3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

C54H74FN11O20S2 — CID 170137743

About 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (PubChem CID 170137743) has the molecular formula C54H74FN11O20S2 and a molecular weight of 1280.37 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 170137743
• Molecular Formula: C54H74FN11O20S2
• Molecular Weight: 1280.37 g/mol
• Exact Mass: 1279.45
• IUPAC Name: 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1)c1ccc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(F)c1
• InChI: InChI=1S/C54H74FN11O20S2/c55-40-27-38(41(28-47(69)70)61-52(77)37-8-5-35(6-9-37)7-12-39-13-10-36-3-1-15-57-51(36)59-39)11-14-44(40)86-26-2-4-45(67)56-16-17-58-53(78)42(33-87(80,81)82)62-54(79)43(34-88(83,84)85)60-46(68)29-63-18-20-64(30-48(71)72)22-24-66(32-50(75)76)25-23-65(21-19-63)31-49(73)74/h5-6,8-11,13-14,27,41-43H,1-4,7,12,15-26,28-34H2,(H,56,67)(H,57,59)(H,58,78)(H,60,68)(H,61,77)(H,62,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,80,81,82)(H,83,84,85)/t41?,42-,43?/m0/s1
• InChIKey: CJRSTRGAFSHKIY-SMTGNUDDSA-N
• XLogP: -2.08
• TPSA: 450.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.37
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (CID 170137743) is 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1)c1ccc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(F)c1.

What is the InChIKey of 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The InChIKey is CJRSTRGAFSHKIY-SMTGNUDDSA-N. The full InChI is InChI=1S/C54H74FN11O20S2/c55-40-27-38(41(28-47(69)70)61-52(77)37-8-5-35(6-9-37)7-12-39-13-10-36-3-1-15-57-51(36)59-39)11-14-44(40)86-26-2-4-45(67)56-16-17-58-53(78)42(33-87(80,81)82)62-54(79)43(34-88(83,84)85)60-46(68)29-63-18-20-64(30-48(71)72)22-24-66(32-50(75)76)25-23-65(21-19-63)31-49(73)74/h5-6,8-11,13-14,27,41-43H,1-4,7,12,15-26,28-34H2,(H,56,67)(H,57,59)(H,58,78)(H,60,68)(H,61,77)(H,62,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,80,81,82)(H,83,84,85)/t41?,42-,43?/m0/s1.

What are the key properties of 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid has a molecular weight of 1280.37 g/mol, XLogP of -2.08, 32 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 170137743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).