(2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C49H71N17O10S2 — CID 165104343

About (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

(2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 165104343) has the molecular formula C49H71N17O10S2 and a molecular weight of 1124.36 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 165104343
• Molecular Formula: C49H71N17O10S2
• Molecular Weight: 1124.36 g/mol
• Exact Mass: 1123.51
• IUPAC Name: (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: [2H]C(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O.[2H]C(=O)[C@H](Cc1cnc[nH]1)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(=O)O
• InChI: InChI=1S/C38H50N12O7S.C11H21N5O3S/c1-22(49-50-26(19-51)16-25-18-41-21-44-25)33(52)46-30(14-23-8-3-2-4-9-23)35(54)45-29(12-7-13-42-38(39)40)34(53)47-31(36(55)48-32(20-58)37(56)57)15-24-17-43-28-11-6-5-10-27(24)28;1-7(18)15-9(3-2-4-14-11(12)13)10(19)16-8(5-17)6-20/h2-6,8-11,17-19,21-22,26,29-32,43,49-50,58H,7,12-16,20H2,1H3,(H,41,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)(H,56,57)(H4,39,40,42);5,8-9,20H,2-4,6H2,1H3,(H,15,18)(H,16,19)(H4,12,13,14)/t22-,26-,29-,30?,31?,32-;8-,9+/m01/s1/i19D;5D
• InChIKey: YWLVNCXYWSXQTK-BGKOCGJFSA-N
• XLogP: -2.87
• TPSA: 443.37 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.36
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

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)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 165104343) is (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is [2H]C(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O.[2H]C(=O)[C@H](Cc1cnc[nH]1)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(=O)O.

What is the InChIKey of (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YWLVNCXYWSXQTK-BGKOCGJFSA-N. The full InChI is InChI=1S/C38H50N12O7S.C11H21N5O3S/c1-22(49-50-26(19-51)16-25-18-41-21-44-25)33(52)46-30(14-23-8-3-2-4-9-23)35(54)45-29(12-7-13-42-38(39)40)34(53)47-31(36(55)48-32(20-58)37(56)57)15-24-17-43-28-11-6-5-10-27(24)28;1-7(18)15-9(3-2-4-14-11(12)13)10(19)16-8(5-17)6-20/h2-6,8-11,17-19,21-22,26,29-32,43,49-50,58H,7,12-16,20H2,1H3,(H,41,44)(H,45,54)(H,46,52)(H,47,53)(H,48,55)(H,56,57)(H4,39,40,42);5,8-9,20H,2-4,6H2,1H3,(H,15,18)(H,16,19)(H4,12,13,14)/t22-,26-,29-,30?,31?,32-;8-,9+/m01/s1/i19D;5D.

What are the key properties of (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?

(2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1124.36 g/mol, XLogP of -2.87, 33 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2R)-1-deuterio-1-oxo-3-sulfanylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide;(2R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[2-[(2S)-1-deuterio-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hydrazinyl]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 165104343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).