(4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid

C37H60N12O10 — CID 67476541

About (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid

(4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid (PubChem CID 67476541) has the molecular formula C37H60N12O10 and a molecular weight of 832.96 g/mol. Its IUPAC name is (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid
• PubChem CID: 67476541
• Molecular Formula: C37H60N12O10
• Molecular Weight: 832.96 g/mol
• Exact Mass: 832.46
• IUPAC Name: (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid
• SMILES: CC(C)C[C@@H](/N=C(\N)[C@@H](CCC(=O)O)N1C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCCN=C(N)N)[C@@H](C)O)CC1=O)C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C37H60N12O10/c1-18(2)14-25(34(57)44-19(3)32(40)55)46-31(39)27(11-12-29(53)54)49-17-22(16-28(49)52)45-36(59)30(20(4)50)48-35(58)26(15-21-7-9-23(51)10-8-21)47-33(56)24(38)6-5-13-43-37(41)42/h7-10,18-20,22,24-27,30,50-51H,5-6,11-17,38H2,1-4H3,(H2,39,46)(H2,40,55)(H,44,57)(H,45,59)(H,47,56)(H,48,58)(H,53,54)(H4,41,42,43)/t19-,20-,22+,24-,25-,26-,27-,30-/m1/s1
• InChIKey: QVNYJOSDQULFRH-WBLLUCHGSA-N
• XLogP: -3.62
• TPSA: 386.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.96
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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 (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid?

The IUPAC name of (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid (CID 67476541) is (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid.

What is the SMILES notation for (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid?

The canonical SMILES for (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid is CC(C)C[C@@H](/N=C(\N)[C@@H](CCC(=O)O)N1C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CCCN=C(N)N)[C@@H](C)O)CC1=O)C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid?

The InChIKey is QVNYJOSDQULFRH-WBLLUCHGSA-N. The full InChI is InChI=1S/C37H60N12O10/c1-18(2)14-25(34(57)44-19(3)32(40)55)46-31(39)27(11-12-29(53)54)49-17-22(16-28(49)52)45-36(59)30(20(4)50)48-35(58)26(15-21-7-9-23(51)10-8-21)47-33(56)24(38)6-5-13-43-37(41)42/h7-10,18-20,22,24-27,30,50-51H,5-6,11-17,38H2,1-4H3,(H2,39,46)(H2,40,55)(H,44,57)(H,45,59)(H,47,56)(H,48,58)(H,53,54)(H4,41,42,43)/t19-,20-,22+,24-,25-,26-,27-,30-/m1/s1.

What are the key properties of (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid?

(4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid has a molecular weight of 832.96 g/mol, XLogP of -3.62, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-amino-4-[(4S)-4-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]iminopentanoic acid is sourced from PubChem (CID 67476541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).