methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate

C29H36N6O7S2 — CID 10372007

About methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate

methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate (PubChem CID 10372007) has the molecular formula C29H36N6O7S2 and a molecular weight of 644.78 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate
• PubChem CID: 10372007
• Molecular Formula: C29H36N6O7S2
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.21
• IUPAC Name: methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate
• SMILES: CCNC(=O)SCC(=O)N[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)OC
• InChI: InChI=1S/C29H36N6O7S2/c1-3-31-29(39)43-17-25(36)32-22(26(37)33-21(28(38)42-2)12-8-9-15-30)16-19-18-10-4-5-11-20(18)34-27(19)44-24-14-7-6-13-23(24)35(40)41/h4-7,10-11,13-14,21-22,34H,3,8-9,12,15-17,30H2,1-2H3,(H,31,39)(H,32,36)(H,33,37)/t21-,22-/m0/s1
• InChIKey: LTPLLAOOKHATAP-VXKWHMMOSA-N
• XLogP: 3.50
• TPSA: 198.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate?

The IUPAC name of methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate (CID 10372007) is methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate is CCNC(=O)SCC(=O)N[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)OC.

What is the InChIKey of methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate?

The InChIKey is LTPLLAOOKHATAP-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H36N6O7S2/c1-3-31-29(39)43-17-25(36)32-22(26(37)33-21(28(38)42-2)12-8-9-15-30)16-19-18-10-4-5-11-20(18)34-27(19)44-24-14-7-6-13-23(24)35(40)41/h4-7,10-11,13-14,21-22,34H,3,8-9,12,15-17,30H2,1-2H3,(H,31,39)(H,32,36)(H,33,37)/t21-,22-/m0/s1.

What are the key properties of methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate?

methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate has a molecular weight of 644.78 g/mol, XLogP of 3.50, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate is sourced from PubChem (CID 10372007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).