2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C38H63N9O9S2 — CID 168917139

About 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 168917139) has the molecular formula C38H63N9O9S2 and a molecular weight of 854.11 g/mol. Its IUPAC name is 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 168917139
• Molecular Formula: C38H63N9O9S2
• Molecular Weight: 854.11 g/mol
• Exact Mass: 853.42
• IUPAC Name: 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: CSCC[C@H](NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(N)=O)C(C)C
• InChI: InChI=1S/C38H63N9O9S2/c1-25(2)34(37(56)41-29(35(39)54)8-6-7-14-44(3)4)43-36(55)30(13-19-58-5)42-38(57)40-27-11-9-26(10-12-27)20-28-21-46(23-32(50)51)16-15-45(22-31(48)49)17-18-47(28)24-33(52)53/h9-12,25,28-30,34H,6-8,13-24H2,1-5H3,(H2,39,54)(H,41,56)(H,43,55)(H,48,49)(H,50,51)(H,52,53)(H2,40,42,57)/t28?,29-,30-,34-/m0/s1
• InChIKey: FKUPYJQOUZAWFI-MMRSZYLKSA-N
• XLogP: 0.02
• TPSA: 250.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.11
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	8
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 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 168917139) is 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is CSCC[C@H](NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(N)=O)C(C)C.

What is the InChIKey of 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is FKUPYJQOUZAWFI-MMRSZYLKSA-N. The full InChI is InChI=1S/C38H63N9O9S2/c1-25(2)34(37(56)41-29(35(39)54)8-6-7-14-44(3)4)43-36(55)30(13-19-58-5)42-38(57)40-27-11-9-26(10-12-27)20-28-21-46(23-32(50)51)16-15-45(22-31(48)49)17-18-47(28)24-33(52)53/h9-12,25,28-30,34H,6-8,13-24H2,1-5H3,(H2,39,54)(H,41,56)(H,43,55)(H,48,49)(H,50,51)(H,52,53)(H2,40,42,57)/t28?,29-,30-,34-/m0/s1.

What are the key properties of 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 854.11 g/mol, XLogP of 0.02, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 168917139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).