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

C54H74N12O20S2 — CID 121472291

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

3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (PubChem CID 121472291) has the molecular formula C54H74N12O20S2 and a molecular weight of 1275.38 g/mol. Its IUPAC name is 3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
• PubChem CID: 121472291
• Molecular Formula: C54H74N12O20S2
• Molecular Weight: 1275.38 g/mol
• Exact Mass: 1274.46
• IUPAC Name: 3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
• SMILES: O=C(O)CC(c1cncc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
• InChI: InChI=1S/C54H74N12O20S2/c67-46(4-2-23-85-41-26-38(28-55-29-41)45(27-48(69)70)66-14-9-37-25-40(7-8-44(37)66)86-24-10-39-6-5-36-3-1-11-57-52(36)59-39)56-12-13-58-53(77)42(34-87(79,80)81)61-54(78)43(35-88(82,83)84)60-47(68)30-62-15-17-63(31-49(71)72)19-21-65(33-51(75)76)22-20-64(18-16-62)32-50(73)74/h5-9,14,25-26,28-29,42-43,45H,1-4,10-13,15-24,27,30-35H2,(H,56,67)(H,57,59)(H,58,77)(H,60,68)(H,61,78)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,79,80,81)(H,82,83,84)/t42-,43-,45?/m0/s1
• InChIKey: BXJDLAQHSPAGCN-FTSYTSSGSA-N
• XLogP: -1.91
• TPSA: 448.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.38
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of 3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid (CID 121472291) is 3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid.

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

The canonical SMILES for 3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is O=C(O)CC(c1cncc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.

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

The InChIKey is BXJDLAQHSPAGCN-FTSYTSSGSA-N. The full InChI is InChI=1S/C54H74N12O20S2/c67-46(4-2-23-85-41-26-38(28-55-29-41)45(27-48(69)70)66-14-9-37-25-40(7-8-44(37)66)86-24-10-39-6-5-36-3-1-11-57-52(36)59-39)56-12-13-58-53(77)42(34-87(79,80)81)61-54(78)43(35-88(82,83)84)60-47(68)30-62-15-17-63(31-49(71)72)19-21-65(33-51(75)76)22-20-64(18-16-62)32-50(73)74/h5-9,14,25-26,28-29,42-43,45H,1-4,10-13,15-24,27,30-35H2,(H,56,67)(H,57,59)(H,58,77)(H,60,68)(H,61,78)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,79,80,81)(H,82,83,84)/t42-,43-,45?/m0/s1.

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

3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid has a molecular weight of 1275.38 g/mol, XLogP of -1.91, 32 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-oxo-4-[2-[[(2R)-3-sulfo-2-[[(2R)-3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]ethylamino]butoxy]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid is sourced from PubChem (CID 121472291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).