(2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid

C95H112N14O27 — CID 176511177

About (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid (PubChem CID 176511177) has the molecular formula C95H112N14O27 and a molecular weight of 1882.01 g/mol. Its IUPAC name is (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid
• PubChem CID: 176511177
• Molecular Formula: C95H112N14O27
• Molecular Weight: 1882.01 g/mol
• Exact Mass: 1880.78
• IUPAC Name: (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid
• SMILES: O=COCN1CCN(COC=O)CCN(CC(=O)Nc2cc(C(=O)N3CCc4cc(C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)CCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc4C3)cc(C(=O)N3CCc4cc(C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc4C3)c2)CCN(COC=O)CC1
• InChI: InChI=1S/C95H112N14O27/c110-57-134-54-105-36-34-104(35-37-106(55-135-58-111)39-41-107(40-38-105)56-136-59-112)53-82(114)97-74-49-72(88(122)108-32-29-66-46-68(21-23-70(66)51-108)85(119)98-79(44-60-17-19-62-10-4-6-12-64(62)42-60)81(113)16-3-1-2-14-75(90(124)125)100-94(132)102-77(92(128)129)25-27-83(115)116)48-73(50-74)89(123)109-33-30-67-47-69(22-24-71(67)52-109)86(120)99-80(45-61-18-20-63-11-5-7-13-65(63)43-61)87(121)96-31-9-8-15-76(91(126)127)101-95(133)103-78(93(130)131)26-28-84(117)118/h4-7,10-13,17-24,42-43,46-50,57-59,75-80H,1-3,8-9,14-16,25-41,44-45,51-56H2,(H,96,121)(H,97,114)(H,98,119)(H,99,120)(H,115,116)(H,117,118)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H2,100,102,132)(H2,101,103,133)/t75-,76?,77-,78-,79-,80-/m0/s1
• InChIKey: DXZYNOGUZZQEOL-SZIJKRNMSA-N
• XLogP: 4.57
• TPSA: 572.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 49
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.01
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid (CID 176511177) is (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid is O=COCN1CCN(COC=O)CCN(CC(=O)Nc2cc(C(=O)N3CCc4cc(C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)CCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc4C3)cc(C(=O)N3CCc4cc(C(=O)N[C@@H](Cc5ccc6ccccc6c5)C(=O)NCCCCC(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)ccc4C3)c2)CCN(COC=O)CC1.

What is the InChIKey of (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid?

The InChIKey is DXZYNOGUZZQEOL-SZIJKRNMSA-N. The full InChI is InChI=1S/C95H112N14O27/c110-57-134-54-105-36-34-104(35-37-106(55-135-58-111)39-41-107(40-38-105)56-136-59-112)53-82(114)97-74-49-72(88(122)108-32-29-66-46-68(21-23-70(66)51-108)85(119)98-79(44-60-17-19-62-10-4-6-12-64(62)42-60)81(113)16-3-1-2-14-75(90(124)125)100-94(132)102-77(92(128)129)25-27-83(115)116)48-73(50-74)89(123)109-33-30-67-47-69(22-24-71(67)52-109)86(120)99-80(45-61-18-20-63-11-5-7-13-65(63)43-61)87(121)96-31-9-8-15-76(91(126)127)101-95(133)103-78(93(130)131)26-28-84(117)118/h4-7,10-13,17-24,42-43,46-50,57-59,75-80H,1-3,8-9,14-16,25-41,44-45,51-56H2,(H,96,121)(H,97,114)(H,98,119)(H,99,120)(H,115,116)(H,117,118)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H2,100,102,132)(H2,101,103,133)/t75-,76?,77-,78-,79-,80-/m0/s1.

What are the key properties of (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid has a molecular weight of 1882.01 g/mol, XLogP of 4.57, 49 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S,8S)-1-carboxy-8-[[2-[3-[6-[[(2S)-1-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]benzoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-9-naphthalen-2-yl-7-oxononyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176511177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).