(4R)-4-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C42H68N12O12 — CID 88562634

About (4R)-4-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88562634) has the molecular formula C42H68N12O12 and a molecular weight of 933.08 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-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-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88562634
• Molecular Formula: C42H68N12O12
• Molecular Weight: 933.08 g/mol
• Exact Mass: 932.51
• IUPAC Name: (4R)-4-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-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@@H](CCC(=O)O)NC(=O)[C@@H](C(C)C)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/C42H68N12O12/c1-20(2)16-29(38(63)48-22(5)35(44)60)52-37(62)28(13-14-32(58)59)50-41(66)34(21(3)4)54-19-25(18-31(54)57)49-40(65)33(23(6)55)53-39(64)30(17-24-9-11-26(56)12-10-24)51-36(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,48,63)(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,53,64)(H,58,59)(H4,45,46,47)/t22-,23-,25+,27-,28-,29-,30-,33-,34-/m1/s1
• InChIKey: JTHSNLZTOIGLDT-NDEKBMTESA-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-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-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-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 88562634) is (4R)-4-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-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-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-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-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-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@@H](CCC(=O)O)NC(=O)[C@@H](C(C)C)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)-4-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JTHSNLZTOIGLDT-NDEKBMTESA-N. The full InChI is InChI=1S/C42H68N12O12/c1-20(2)16-29(38(63)48-22(5)35(44)60)52-37(62)28(13-14-32(58)59)50-41(66)34(21(3)4)54-19-25(18-31(54)57)49-40(65)33(23(6)55)53-39(64)30(17-24-9-11-26(56)12-10-24)51-36(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,48,63)(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,53,64)(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-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-5-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-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-[[(2R)-2-[(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]-3-methylbutanoyl]amino]-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 88562634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).