(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C67H92N12O26 — CID 155139279

About (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 155139279) has the molecular formula C67H92N12O26 and a molecular weight of 1481.53 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 155139279
• Molecular Formula: C67H92N12O26
• Molecular Weight: 1481.53 g/mol
• Exact Mass: 1480.62
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NC(CCCNC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C67H92N12O26/c80-44-14-11-40(12-15-44)35-49(71-55(84)20-18-51(66(103)104)79-32-30-77(38-58(89)90)28-26-76(37-57(87)88)27-29-78(31-33-79)39-59(91)92)60(93)73-50(36-41-10-13-42-6-1-2-7-43(42)34-41)61(94)72-46(63(97)98)8-3-4-24-68-52(81)21-22-53(82)69-25-5-9-45(62(95)96)70-54(83)19-16-47(64(99)100)74-67(105)75-48(65(101)102)17-23-56(85)86/h1-2,6-7,10-15,34,45-51,80H,3-5,8-9,16-33,35-39H2,(H,68,81)(H,69,82)(H,70,83)(H,71,84)(H,72,94)(H,73,93)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H2,74,75,105)/t45?,46-,47+,48+,49-,50-,51?/m1/s1
• InChIKey: LTLSEAHRKBXNPY-ISYMJWIBSA-N
• XLogP: -2.04
• TPSA: 584.62 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.53
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 155139279) is (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NC(CCCNC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is LTLSEAHRKBXNPY-ISYMJWIBSA-N. The full InChI is InChI=1S/C67H92N12O26/c80-44-14-11-40(12-15-44)35-49(71-55(84)20-18-51(66(103)104)79-32-30-77(38-58(89)90)28-26-76(37-57(87)88)27-29-78(31-33-79)39-59(91)92)60(93)73-50(36-41-10-13-42-6-1-2-7-43(42)34-41)61(94)72-46(63(97)98)8-3-4-24-68-52(81)21-22-53(82)69-25-5-9-45(62(95)96)70-54(83)19-16-47(64(99)100)74-67(105)75-48(65(101)102)17-23-56(85)86/h1-2,6-7,10-15,34,45-51,80H,3-5,8-9,16-33,35-39H2,(H,68,81)(H,69,82)(H,70,83)(H,71,84)(H,72,94)(H,73,93)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H2,74,75,105)/t45?,46-,47+,48+,49-,50-,51?/m1/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 1481.53 g/mol, XLogP of -2.04, 45 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-4-[[1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155139279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).