(2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide

C40H48BrClN10O6S — CID 10191324

About (2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 10191324) has the molecular formula C40H48BrClN10O6S and a molecular weight of 912.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 10191324
• Molecular Formula: C40H48BrClN10O6S
• Molecular Weight: 912.31 g/mol
• Exact Mass: 910.24
• IUPAC Name: (2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1cccc(Br)c1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C40H48BrClN10O6S/c1-22(48-37(56)30(13-6-14-46-40(44)45)49-34(53)18-23-7-4-9-26(41)15-23)36(55)51-32(17-24-8-5-10-27(42)16-24)38(57)52-33(21-59)39(58)50-31(35(43)54)19-25-20-47-29-12-3-2-11-28(25)29/h2-5,7-12,15-16,20,22,30-33,47,59H,6,13-14,17-19,21H2,1H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,55)(H,52,57)(H4,44,45,46)/t22-,30-,31-,32+,33-/m0/s1
• InChIKey: NUFRYMGOZXAWGW-JBBFYKKISA-N
• XLogP: 1.52
• TPSA: 268.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.31
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 10191324) is (2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1cccc(Br)c1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

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

The InChIKey is NUFRYMGOZXAWGW-JBBFYKKISA-N. The full InChI is InChI=1S/C40H48BrClN10O6S/c1-22(48-37(56)30(13-6-14-46-40(44)45)49-34(53)18-23-7-4-9-26(41)15-23)36(55)51-32(17-24-8-5-10-27(42)16-24)38(57)52-33(21-59)39(58)50-31(35(43)54)19-25-20-47-29-12-3-2-11-28(25)29/h2-5,7-12,15-16,20,22,30-33,47,59H,6,13-14,17-19,21H2,1H3,(H2,43,54)(H,48,56)(H,49,53)(H,50,58)(H,51,55)(H,52,57)(H4,44,45,46)/t22-,30-,31-,32+,33-/m0/s1.

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

(2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 912.31 g/mol, XLogP of 1.52, 21 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-(3-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 10191324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).