(2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C58H89N11O16 — CID 56643492

About (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 56643492) has the molecular formula C58H89N11O16 and a molecular weight of 1196.41 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 56643492
• Molecular Formula: C58H89N11O16
• Molecular Weight: 1196.41 g/mol
• Exact Mass: 1195.65
• IUPAC Name: (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCCNCCN(CC(=O)O)CCCNCC1)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C58H89N11O16/c70-48(23-9-1-2-10-24-49(71)62-30-14-12-22-44(56(81)82)66-58(85)67-45(57(83)84)25-26-51(73)74)61-29-13-11-21-43(55(79)80)64-54(78)47(38-42-19-7-4-8-20-42)65-53(77)46(37-41-17-5-3-6-18-41)63-50(72)39-68-33-15-27-60-32-36-69(40-52(75)76)34-16-28-59-31-35-68/h3-8,17-20,43-47,59-60H,1-2,9-16,21-40H2,(H,61,70)(H,62,71)(H,63,72)(H,64,78)(H,65,77)(H,73,74)(H,75,76)(H,79,80)(H,81,82)(H,83,84)(H2,66,67,85)/t43?,44-,45+,46?,47?/m0/s1
• InChIKey: SYAARIJZUHEKIZ-GJOCXHIHSA-N
• XLogP: 0.66
• TPSA: 403.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.41
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	14
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 (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 56643492) is (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCCNCCN(CC(=O)O)CCCNCC1)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is SYAARIJZUHEKIZ-GJOCXHIHSA-N. The full InChI is InChI=1S/C58H89N11O16/c70-48(23-9-1-2-10-24-49(71)62-30-14-12-22-44(56(81)82)66-58(85)67-45(57(83)84)25-26-51(73)74)61-29-13-11-21-43(55(79)80)64-54(78)47(38-42-19-7-4-8-20-42)65-53(77)46(37-41-17-5-3-6-18-41)63-50(72)39-68-33-15-27-60-32-36-69(40-52(75)76)34-16-28-59-31-35-68/h3-8,17-20,43-47,59-60H,1-2,9-16,21-40H2,(H,61,70)(H,62,71)(H,63,72)(H,64,78)(H,65,77)(H,73,74)(H,75,76)(H,79,80)(H,81,82)(H,83,84)(H2,66,67,85)/t43?,44-,45+,46?,47?/m0/s1.

What are the key properties of (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1196.41 g/mol, XLogP of 0.66, 38 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1S)-1-carboxy-5-[[8-[[5-carboxy-5-[[2-[[2-[[2-[8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 56643492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).