(4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

C36H55N11O13 — CID 10010791

About (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid (PubChem CID 10010791) has the molecular formula C36H55N11O13 and a molecular weight of 849.90 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
• PubChem CID: 10010791
• Molecular Formula: C36H55N11O13
• Molecular Weight: 849.90 g/mol
• Exact Mass: 849.40
• IUPAC Name: (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C36H55N11O13/c1-17(35(59)60)42-30(54)23(11-12-27(51)52)44-32(56)24(16-26(38)50)45-33(57)25-6-4-14-47(25)34(58)28(18(2)48)46-31(55)22(5-3-13-41-36(39)40)43-29(53)21(37)15-19-7-9-20(49)10-8-19/h7-10,17-18,21-25,28,48-49H,3-6,11-16,37H2,1-2H3,(H2,38,50)(H,42,54)(H,43,53)(H,44,56)(H,45,57)(H,46,55)(H,51,52)(H,59,60)(H4,39,40,41)/t17-,18+,21-,22-,23-,24-,25-,28-/m0/s1
• InChIKey: SUOFWUDLHBASCC-PCWMLNGQSA-N
• XLogP: -5.04
• TPSA: 414.38 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.90
LogP ≤ 5	-5.04
H-Bond Donors ≤ 5	13
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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid (CID 10010791) is (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

The InChIKey is SUOFWUDLHBASCC-PCWMLNGQSA-N. The full InChI is InChI=1S/C36H55N11O13/c1-17(35(59)60)42-30(54)23(11-12-27(51)52)44-32(56)24(16-26(38)50)45-33(57)25-6-4-14-47(25)34(58)28(18(2)48)46-31(55)22(5-3-13-41-36(39)40)43-29(53)21(37)15-19-7-9-20(49)10-8-19/h7-10,17-18,21-25,28,48-49H,3-6,11-16,37H2,1-2H3,(H2,38,50)(H,42,54)(H,43,53)(H,44,56)(H,45,57)(H,46,55)(H,51,52)(H,59,60)(H4,39,40,41)/t17-,18+,21-,22-,23-,24-,25-,28-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 849.90 g/mol, XLogP of -5.04, 24 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-4-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10010791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).