(2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C37H51N11O6S — CID 118670931

About (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 118670931) has the molecular formula C37H51N11O6S and a molecular weight of 778.96 g/mol. Its IUPAC name is (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 118670931
• Molecular Formula: C37H51N11O6S
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.38
• IUPAC Name: (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: [2H]C(=O)[C@@H]1CCCN1N[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(N)=O
• InChI: InChI=1S/C37H51N11O6S/c1-22(47-48-16-8-11-25(48)20-49)33(51)44-29(17-23-9-3-2-4-10-23)35(53)43-28(14-7-15-41-37(39)40)34(52)45-30(36(54)46-31(21-55)32(38)50)18-24-19-42-27-13-6-5-12-26(24)27/h2-6,9-10,12-13,19-20,22,25,28-31,42,47,55H,7-8,11,14-18,21H2,1H3,(H2,38,50)(H,43,53)(H,44,51)(H,45,52)(H,46,54)(H4,39,40,41)/t22-,25-,28-,29?,30?,31-/m0/s1/i20D
• InChIKey: VAQBPODXGAMHOS-UKBLDVNTSA-N
• XLogP: -1.08
• TPSA: 272.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 118670931) is (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is [2H]C(=O)[C@@H]1CCCN1N[C@@H](C)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(N)=O.

What is the InChIKey of (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is VAQBPODXGAMHOS-UKBLDVNTSA-N. The full InChI is InChI=1S/C37H51N11O6S/c1-22(47-48-16-8-11-25(48)20-49)33(51)44-29(17-23-9-3-2-4-10-23)35(53)43-28(14-7-15-41-37(39)40)34(52)45-30(36(54)46-31(21-55)32(38)50)18-24-19-42-27-13-6-5-12-26(24)27/h2-6,9-10,12-13,19-20,22,25,28-31,42,47,55H,7-8,11,14-18,21H2,1H3,(H2,38,50)(H,43,53)(H,44,51)(H,45,52)(H,46,54)(H4,39,40,41)/t22-,25-,28-,29?,30?,31-/m0/s1/i20D.

What are the key properties of (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 778.96 g/mol, XLogP of -1.08, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-deuteriocarbonylpyrrolidin-1-yl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 118670931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).