(2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

C37H59N9O12S — CID 89408718

About (2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 89408718) has the molecular formula C37H59N9O12S and a molecular weight of 854.00 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• PubChem CID: 89408718
• Molecular Formula: C37H59N9O12S
• Molecular Weight: 854.00 g/mol
• Exact Mass: 853.40
• IUPAC Name: (2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCNCCN(CC(=O)O)CCN2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C37H59N9O12S/c47-30(11-9-28(34(54)55)43-36(58)44-29(35(56)57)10-12-31(48)49)40-13-3-1-2-4-14-41-37(59)42-26-7-5-25(6-8-26)21-27-22-46(24-33(52)53)19-16-38-15-18-45(20-17-39-27)23-32(50)51/h5-8,27-29,38-39H,1-4,9-24H2,(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H2,41,42,59)(H2,43,44,58)/t27?,28-,29-/m0/s1
• InChIKey: RYRGQBJGSUFDTM-KEKPXRHTSA-N
• XLogP: -0.62
• TPSA: 311.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.00
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	12
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)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 89408718) is (2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCNCCN(CC(=O)O)CCN2)cc1)C(=O)O)C(=O)O.

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

The InChIKey is RYRGQBJGSUFDTM-KEKPXRHTSA-N. The full InChI is InChI=1S/C37H59N9O12S/c47-30(11-9-28(34(54)55)43-36(58)44-29(35(56)57)10-12-31(48)49)40-13-3-1-2-4-14-41-37(59)42-26-7-5-25(6-8-26)21-27-22-46(24-33(52)53)19-16-38-15-18-45(20-17-39-27)23-32(50)51/h5-8,27-29,38-39H,1-4,9-24H2,(H,40,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H2,41,42,59)(H2,43,44,58)/t27?,28-,29-/m0/s1.

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

(2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 854.00 g/mol, XLogP of -0.62, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-4-[6-[[4-[[4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 89408718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).