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

C44H75N9O16 — CID 177320602

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

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 177320602) has the molecular formula C44H75N9O16 and a molecular weight of 986.13 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 177320602
• Molecular Formula: C44H75N9O16
• Molecular Weight: 986.13 g/mol
• Exact Mass: 985.53
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CCCCCC[C@H](NC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H75N9O16/c1-2-3-4-5-8-32(41(64)45-16-7-6-9-33(42(65)66)48-44(69)49-34(43(67)68)14-15-36(55)56)47-40(63)31-12-10-30(11-13-31)25-46-35(54)26-50-17-19-51(27-37(57)58)21-23-53(29-39(61)62)24-22-52(20-18-50)28-38(59)60/h30-34H,2-29H2,1H3,(H,45,64)(H,46,54)(H,47,63)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,65,66)(H,67,68)(H2,48,49,69)/t30?,31?,32-,33-,34-/m0/s1
• InChIKey: UHRQODKJTUGSMI-XMDNFWEBSA-N
• XLogP: -0.80
• TPSA: 365.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.13
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 177320602) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

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

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

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

The InChIKey is UHRQODKJTUGSMI-XMDNFWEBSA-N. The full InChI is InChI=1S/C44H75N9O16/c1-2-3-4-5-8-32(41(64)45-16-7-6-9-33(42(65)66)48-44(69)49-34(43(67)68)14-15-36(55)56)47-40(63)31-12-10-30(11-13-31)25-46-35(54)26-50-17-19-51(27-37(57)58)21-23-53(29-39(61)62)24-22-52(20-18-50)28-38(59)60/h30-34H,2-29H2,1H3,(H,45,64)(H,46,54)(H,47,63)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,65,66)(H,67,68)(H2,48,49,69)/t30?,31?,32-,33-,34-/m0/s1.

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

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 986.13 g/mol, XLogP of -0.80, 30 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 177320602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).