(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid

C50H69N15O11S — CID 101108409

About (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid

(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid (PubChem CID 101108409) has the molecular formula C50H69N15O11S and a molecular weight of 1088.26 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid
• PubChem CID: 101108409
• Molecular Formula: C50H69N15O11S
• Molecular Weight: 1088.26 g/mol
• Exact Mass: 1087.50
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid
• SMILES: CCCC[C@H](NC(=O)CNC(=O)CCS)C(=O)N[C@@H](CCC(=O)O)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)NCC(N)=O
• InChI: InChI=1S/C50H69N15O11S/c1-2-3-13-34(60-42(68)27-57-41(67)18-20-77)45(72)62-36(16-17-43(69)70)47(74)65-39(23-31-25-54-28-59-31)49(76)63-37(21-29-10-5-4-6-11-29)48(75)61-35(15-9-19-55-50(52)53)46(73)64-38(44(71)58-26-40(51)66)22-30-24-56-33-14-8-7-12-32(30)33/h4-8,10-12,14,24-25,28,34-39,56,77H,2-3,9,13,15-23,26-27H2,1H3,(H2,51,66)(H,54,59)(H,57,67)(H,58,71)(H,60,68)(H,61,75)(H,62,72)(H,63,76)(H,64,73)(H,65,74)(H,69,70)(H4,52,53,55)/t34-,35-,36-,37+,38-,39-/m0/s1
• InChIKey: WGBRPBFJSLFEOD-WYLITWLFSA-N
• XLogP: -2.03
• TPSA: 422.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.26
LogP ≤ 5	-2.03
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 (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid (CID 101108409) is (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid is CCCC[C@H](NC(=O)CNC(=O)CCS)C(=O)N[C@@H](CCC(=O)O)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)NCC(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid?

The InChIKey is WGBRPBFJSLFEOD-WYLITWLFSA-N. The full InChI is InChI=1S/C50H69N15O11S/c1-2-3-13-34(60-42(68)27-57-41(67)18-20-77)45(72)62-36(16-17-43(69)70)47(74)65-39(23-31-25-54-28-59-31)49(76)63-37(21-29-10-5-4-6-11-29)48(75)61-35(15-9-19-55-50(52)53)46(73)64-38(44(71)58-26-40(51)66)22-30-24-56-33-14-8-7-12-32(30)33/h4-8,10-12,14,24-25,28,34-39,56,77H,2-3,9,13,15-23,26-27H2,1H3,(H2,51,66)(H,54,59)(H,57,67)(H,58,71)(H,60,68)(H,61,75)(H,62,72)(H,63,76)(H,64,73)(H,65,74)(H,69,70)(H4,52,53,55)/t34-,35-,36-,37+,38-,39-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid?

(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid has a molecular weight of 1088.26 g/mol, XLogP of -2.03, 34 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-2-[[2-(3-sulfanylpropanoylamino)acetyl]amino]hexanoyl]amino]pentanoic acid is sourced from PubChem (CID 101108409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).