(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C49H68N12O10S2 — CID 89368578

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 89368578) has the molecular formula C49H68N12O10S2 and a molecular weight of 1049.29 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 89368578
• Molecular Formula: C49H68N12O10S2
• Molecular Weight: 1049.29 g/mol
• Exact Mass: 1048.46
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](CCS)C(=O)N[C@@H](CO)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](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(C)=O
• InChI: InChI=1S/C49H68N12O10S2/c1-28(63)40-16-9-20-60(40)48(71)41-17-10-21-61(41)47(70)39(27-73)59-45(68)37(24-31-25-53-33-14-7-6-13-32(31)33)57-42(65)34(15-8-19-52-49(50)51)55-44(67)36(23-30-11-4-3-5-12-30)56-46(69)38(26-62)58-43(66)35(18-22-72)54-29(2)64/h3-7,11-14,25,34-41,53,62,72-73H,8-10,15-24,26-27H2,1-2H3,(H,54,64)(H,55,67)(H,56,69)(H,57,65)(H,58,66)(H,59,68)(H4,50,51,52)/t34-,35-,36+,37-,38-,39-,40-,41-/m0/s1
• InChIKey: CNBFRPYRCUDCQR-LWHMWICSSA-N
• XLogP: -1.25
• TPSA: 332.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.29
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	12
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 (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 89368578) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CCS)C(=O)N[C@@H](CO)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](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(C)=O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is CNBFRPYRCUDCQR-LWHMWICSSA-N. The full InChI is InChI=1S/C49H68N12O10S2/c1-28(63)40-16-9-20-60(40)48(71)41-17-10-21-61(41)47(70)39(27-73)59-45(68)37(24-31-25-53-33-14-7-6-13-32(31)33)57-42(65)34(15-8-19-52-49(50)51)55-44(67)36(23-30-11-4-3-5-12-30)56-46(69)38(26-62)58-43(66)35(18-22-72)54-29(2)64/h3-7,11-14,25,34-41,53,62,72-73H,8-10,15-24,26-27H2,1-2H3,(H,54,64)(H,55,67)(H,56,69)(H,57,65)(H,58,66)(H,59,68)(H4,50,51,52)/t34-,35-,36+,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1049.29 g/mol, XLogP of -1.25, 26 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-4-sulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2R)-1-[(2S)-2-[(2S)-2-acetylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 89368578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).