(2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C38H62N10O11S — CID 144527909

About (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 144527909) has the molecular formula C38H62N10O11S and a molecular weight of 867.04 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 144527909
• Molecular Formula: C38H62N10O11S
• Molecular Weight: 867.04 g/mol
• Exact Mass: 866.43
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)NCCCCCCNC(=S)Nc1ccc(CC2CNCCNCCNCCN2)cc1
• InChI: InChI=1S/C38H62N10O11S/c49-31(12-9-29(35(55)56)47-37(59)48-30(36(57)58)11-14-33(52)53)46-28(10-13-32(50)51)34(54)43-15-3-1-2-4-16-44-38(60)45-26-7-5-25(6-8-26)23-27-24-41-20-19-39-17-18-40-21-22-42-27/h5-8,27-30,39-42H,1-4,9-24H2,(H,43,54)(H,46,49)(H,50,51)(H,52,53)(H,55,56)(H,57,58)(H2,44,45,60)(H2,47,48,59)/t27?,28?,29-,30-/m0/s1
• InChIKey: HPXZHAFLNKELRZ-AGTZKDDFSA-N
• XLogP: -0.87
• TPSA: 320.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.04
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 144527909) is (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)NCCCCCCNC(=S)Nc1ccc(CC2CNCCNCCNCCN2)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

The InChIKey is HPXZHAFLNKELRZ-AGTZKDDFSA-N. The full InChI is InChI=1S/C38H62N10O11S/c49-31(12-9-29(35(55)56)47-37(59)48-30(36(57)58)11-14-33(52)53)46-28(10-13-32(50)51)34(54)43-15-3-1-2-4-16-44-38(60)45-26-7-5-25(6-8-26)23-27-24-41-20-19-39-17-18-40-21-22-42-27/h5-8,27-30,39-42H,1-4,9-24H2,(H,43,54)(H,46,49)(H,50,51)(H,52,53)(H,55,56)(H,57,58)(H2,44,45,60)(H2,47,48,59)/t27?,28?,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 867.04 g/mol, XLogP of -0.87, 25 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-4-[[4-carboxy-1-oxo-1-[6-[[4-(1,4,7,10-tetrazacyclododec-2-ylmethyl)phenyl]carbamothioylamino]hexylamino]butan-2-yl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 144527909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).