(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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C43H54N12O6S — CID 118670930

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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 118670930) has the molecular formula C43H54N12O6S and a molecular weight of 868.06 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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 118670930
• Molecular Formula: C43H54N12O6S
• Molecular Weight: 868.06 g/mol
• Exact Mass: 867.41
• 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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: [2H]C(=O)[C@H](Cc1c[nH]c2ccccc12)NN[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/C43H54N12O6S/c1-25(54-55-29(23-56)19-27-21-48-32-14-7-5-12-30(27)32)39(58)51-35(18-26-10-3-2-4-11-26)41(60)50-34(16-9-17-47-43(45)46)40(59)52-36(42(61)53-37(24-62)38(44)57)20-28-22-49-33-15-8-6-13-31(28)33/h2-8,10-15,21-23,25,29,34-37,48-49,54-55,62H,9,16-20,24H2,1H3,(H2,44,57)(H,50,60)(H,51,58)(H,52,59)(H,53,61)(H4,45,46,47)/t25-,29-,34-,35?,36?,37-/m0/s1/i23D
• InChIKey: YCNBLEWYDYVWIN-XHSVMBNKSA-N
• XLogP: 0.14
• TPSA: 296.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.06
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	12
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': 'Oxygen-nitrogen_single_bond', '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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 118670930) 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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is [2H]C(=O)[C@H](Cc1c[nH]c2ccccc12)NN[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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is YCNBLEWYDYVWIN-XHSVMBNKSA-N. The full InChI is InChI=1S/C43H54N12O6S/c1-25(54-55-29(23-56)19-27-21-48-32-14-7-5-12-30(27)32)39(58)51-35(18-26-10-3-2-4-11-26)41(60)50-34(16-9-17-47-43(45)46)40(59)52-36(42(61)53-37(24-62)38(44)57)20-28-22-49-33-15-8-6-13-31(28)33/h2-8,10-15,21-23,25,29,34-37,48-49,54-55,62H,9,16-20,24H2,1H3,(H2,44,57)(H,50,60)(H,51,58)(H,52,59)(H,53,61)(H4,45,46,47)/t25-,29-,34-,35?,36?,37-/m0/s1/i23D.

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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 868.06 g/mol, XLogP of 0.14, 24 rotatable bonds, 12 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-[2-[(2S)-1-deuterio-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 118670930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).