(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide

C60H77N15O11S2 — CID 25086953

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 25086953) has the molecular formula C60H77N15O11S2 and a molecular weight of 1248.50 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 25086953
• Molecular Formula: C60H77N15O11S2
• Molecular Weight: 1248.50 g/mol
• Exact Mass: 1247.54
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)N[C@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C60H77N15O11S2/c1-35(76)51(52(61)79)75-59(86)48(32-87)69-50(78)24-26-65-53(80)44(29-39-20-22-41(23-21-39)40-17-10-5-11-18-40)71-54(81)43(19-12-25-66-60(62)63)70-56(83)46(28-38-15-8-4-9-16-38)72-57(84)47(30-42-31-64-34-67-42)73-58(85)49(33-88)74-55(82)45(68-36(2)77)27-37-13-6-3-7-14-37/h3-11,13-18,20-23,31,34-35,43-49,51,76,87-88H,12,19,24-30,32-33H2,1-2H3,(H2,61,79)(H,64,67)(H,65,80)(H,68,77)(H,69,78)(H,70,83)(H,71,81)(H,72,84)(H,73,85)(H,74,82)(H,75,86)(H4,62,63,66)/t35-,43+,44+,45-,46-,47+,48-,49+,51+/m1/s1
• InChIKey: KKQGHZPUWVSGHZ-XDSZLYOXSA-N
• XLogP: -1.47
• TPSA: 418.30 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.50
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 25086953) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)N[C@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is KKQGHZPUWVSGHZ-XDSZLYOXSA-N. The full InChI is InChI=1S/C60H77N15O11S2/c1-35(76)51(52(61)79)75-59(86)48(32-87)69-50(78)24-26-65-53(80)44(29-39-20-22-41(23-21-39)40-17-10-5-11-18-40)71-54(81)43(19-12-25-66-60(62)63)70-56(83)46(28-38-15-8-4-9-16-38)72-57(84)47(30-42-31-64-34-67-42)73-58(85)49(33-88)74-55(82)45(68-36(2)77)27-37-13-6-3-7-14-37/h3-11,13-18,20-23,31,34-35,43-49,51,76,87-88H,12,19,24-30,32-33H2,1-2H3,(H2,61,79)(H,64,67)(H,65,80)(H,68,77)(H,69,78)(H,70,83)(H,71,81)(H,72,84)(H,73,85)(H,74,82)(H,75,86)(H4,62,63,66)/t35-,43+,44+,45-,46-,47+,48-,49+,51+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1248.50 g/mol, XLogP of -1.47, 35 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 25086953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).