(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C51H77N9O18 — CID 176860891

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 176860891) has the molecular formula C51H77N9O18 and a molecular weight of 1104.22 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 176860891
• Molecular Formula: C51H77N9O18
• Molecular Weight: 1104.22 g/mol
• Exact Mass: 1103.54
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCNC(=O)CN1CCOCCN(CC(=O)O)CCN(CC(=O)O)CCOCCN(CC(=O)O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C51H77N9O18/c61-42(54-41(31-36-12-13-37-8-3-4-9-38(37)30-36)48(71)53-17-7-5-10-39(49(72)73)55-51(76)56-40(50(74)75)14-15-44(63)64)11-2-1-6-16-52-43(62)32-57-18-19-58(33-45(65)66)23-28-78-29-25-60(35-47(69)70)21-20-59(34-46(67)68)24-27-77-26-22-57/h3-4,8-9,12-13,30,39-41H,1-2,5-7,10-11,14-29,31-35H2,(H,52,62)(H,53,71)(H,54,61)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,72,73)(H,74,75)(H2,55,56,76)/t39-,40-,41-/m0/s1
• InChIKey: AXPNTBSSXDUZGV-YKXUKSTASA-N
• XLogP: -0.59
• TPSA: 383.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.22
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 176860891) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCNC(=O)CN1CCOCCN(CC(=O)O)CCN(CC(=O)O)CCOCCN(CC(=O)O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is AXPNTBSSXDUZGV-YKXUKSTASA-N. The full InChI is InChI=1S/C51H77N9O18/c61-42(54-41(31-36-12-13-37-8-3-4-9-38(37)30-36)48(71)53-17-7-5-10-39(49(72)73)55-51(76)56-40(50(74)75)14-15-44(63)64)11-2-1-6-16-52-43(62)32-57-18-19-58(33-45(65)66)23-28-78-29-25-60(35-47(69)70)21-20-59(34-46(67)68)24-27-77-26-22-57/h3-4,8-9,12-13,30,39-41H,1-2,5-7,10-11,14-29,31-35H2,(H,52,62)(H,53,71)(H,54,61)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,72,73)(H,74,75)(H2,55,56,76)/t39-,40-,41-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1104.22 g/mol, XLogP of -0.59, 30 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[6-[[2-[7,13,16-tris(carboxymethyl)-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetyl]amino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176860891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).