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

C42H68N12O12 — CID 88562706

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

(4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88562706) has the molecular formula C42H68N12O12 and a molecular weight of 933.08 g/mol. Its IUPAC name is (4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88562706
• Molecular Formula: C42H68N12O12
• Molecular Weight: 933.08 g/mol
• Exact Mass: 932.51
• IUPAC Name: (4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)C(CCC(=O)O)N1C[C@@H](NC(=O)[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)C(C)C)CC1=O)C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C42H68N12O12/c1-20(2)16-28(37(62)48-22(5)35(44)60)51-39(64)30(13-14-32(58)59)54-19-25(18-31(54)57)49-40(65)33(21(3)4)52-41(66)34(23(6)55)53-38(63)29(17-24-9-11-26(56)12-10-24)50-36(61)27(43)8-7-15-47-42(45)46/h9-12,20-23,25,27-30,33-34,55-56H,7-8,13-19,43H2,1-6H3,(H2,44,60)(H,48,62)(H,49,65)(H,50,61)(H,51,64)(H,52,66)(H,53,63)(H,58,59)(H4,45,46,47)/t22-,23-,25+,27-,28-,29-,30?,33-,34-/m1/s1
• InChIKey: CPTQGQOMDRFKCI-PQECCHANSA-N
• XLogP: -3.72
• TPSA: 406.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.08
LogP ≤ 5	-3.72
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 (4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 88562706) is (4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is CPTQGQOMDRFKCI-PQECCHANSA-N. The full InChI is InChI=1S/C42H68N12O12/c1-20(2)16-28(37(62)48-22(5)35(44)60)51-39(64)30(13-14-32(58)59)54-19-25(18-31(54)57)49-40(65)33(21(3)4)52-41(66)34(23(6)55)53-38(63)29(17-24-9-11-26(56)12-10-24)50-36(61)27(43)8-7-15-47-42(45)46/h9-12,20-23,25,27-30,33-34,55-56H,7-8,13-19,43H2,1-6H3,(H2,44,60)(H,48,62)(H,49,65)(H,50,61)(H,51,64)(H,52,66)(H,53,63)(H,58,59)(H4,45,46,47)/t22-,23-,25+,27-,28-,29-,30?,33-,34-/m1/s1.

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

(4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 933.08 g/mol, XLogP of -3.72, 27 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(4S)-4-[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopyrrolidin-1-yl]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88562706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).