(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

C49H68N14O10S2 — CID 42629610

About (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 42629610) has the molecular formula C49H68N14O10S2 and a molecular weight of 1077.30 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 42629610
• Molecular Formula: C49H68N14O10S2
• Molecular Weight: 1077.30 g/mol
• Exact Mass: 1076.47
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCCC[C@H](NC(C)=O)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](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C49H68N14O10S2/c1-4-5-15-34(57-28(3)64)42(66)62-39(24-74)47(71)61-38(21-31-23-52-26-55-31)46(70)59-36(19-29-12-7-6-8-13-29)45(69)58-35(17-11-18-53-49(50)51)43(67)60-37(20-30-22-54-33-16-10-9-14-32(30)33)44(68)56-27(2)41(65)63-40(25-75)48(72)73/h6-10,12-14,16,22-23,26-27,34-40,54,74-75H,4-5,11,15,17-21,24-25H2,1-3H3,(H,52,55)(H,56,68)(H,57,64)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,62,66)(H,63,65)(H,72,73)(H4,50,51,53)/t27-,34+,35+,36-,37-,38+,39+,40+/m1/s1
• InChIKey: YUTYMFNWOCFGIF-ZZSUEHAJSA-N
• XLogP: -0.97
• TPSA: 378.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.30
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	13

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 (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid (CID 42629610) is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is CCCC[C@H](NC(C)=O)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](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YUTYMFNWOCFGIF-ZZSUEHAJSA-N. The full InChI is InChI=1S/C49H68N14O10S2/c1-4-5-15-34(57-28(3)64)42(66)62-39(24-74)47(71)61-38(21-31-23-52-26-55-31)46(70)59-36(19-29-12-7-6-8-13-29)45(69)58-35(17-11-18-53-49(50)51)43(67)60-37(20-30-22-54-33-16-10-9-14-32(30)33)44(68)56-27(2)41(65)63-40(25-75)48(72)73/h6-10,12-14,16,22-23,26-27,34-40,54,74-75H,4-5,11,15,17-21,24-25H2,1-3H3,(H,52,55)(H,56,68)(H,57,64)(H,58,69)(H,59,70)(H,60,67)(H,61,71)(H,62,66)(H,63,65)(H,72,73)(H4,50,51,53)/t27-,34+,35+,36-,37-,38+,39+,40+/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1077.30 g/mol, XLogP of -0.97, 31 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 42629610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).