(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C48H70N10O16 — CID 175744700

About (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 175744700) has the molecular formula C48H70N10O16 and a molecular weight of 1043.14 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 175744700
• Molecular Formula: C48H70N10O16
• Molecular Weight: 1043.14 g/mol
• Exact Mass: 1042.50
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc1ccc2cccnc2c1)NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C48H70N10O16/c59-39(27-55-16-18-56(28-41(62)63)20-22-58(30-43(66)67)23-21-57(19-17-55)29-42(64)65)51-26-31-6-10-34(11-7-31)44(68)52-38(25-32-8-9-33-4-3-15-49-37(33)24-32)45(69)50-14-2-1-5-35(46(70)71)53-48(74)54-36(47(72)73)12-13-40(60)61/h3-4,8-9,15,24,31,34-36,38H,1-2,5-7,10-14,16-23,25-30H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t31?,34?,35-,36-,38+/m0/s1
• InChIKey: ZBEWEPZQRZEJGM-AKVLZJMESA-N
• XLogP: -0.98
• TPSA: 378.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.14
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 175744700) is (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@@H](Cc1ccc2cccnc2c1)NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is ZBEWEPZQRZEJGM-AKVLZJMESA-N. The full InChI is InChI=1S/C48H70N10O16/c59-39(27-55-16-18-56(28-41(62)63)20-22-58(30-43(66)67)23-21-57(19-17-55)29-42(64)65)51-26-31-6-10-34(11-7-31)44(68)52-38(25-32-8-9-33-4-3-15-49-37(33)24-32)45(69)50-14-2-1-5-35(46(70)71)53-48(74)54-36(47(72)73)12-13-40(60)61/h3-4,8-9,15,24,31,34-36,38H,1-2,5-7,10-14,16-23,25-30H2,(H,50,69)(H,51,59)(H,52,68)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,70,71)(H,72,73)(H2,53,54,74)/t31?,34?,35-,36-,38+/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1043.14 g/mol, XLogP of -0.98, 27 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2R)-3-quinolin-7-yl-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 175744700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).