(4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C51H85N15O15S — CID 131954429

About (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 131954429) has the molecular formula C51H85N15O15S and a molecular weight of 1180.40 g/mol. Its IUPAC name is (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 131954429
• Molecular Formula: C51H85N15O15S
• Molecular Weight: 1180.40 g/mol
• Exact Mass: 1179.61
• IUPAC Name: (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@H](CCCN)C(=O)O)[C@@H](C)CC)CS1
• InChI: InChI=1S/C51H85N15O15S/c1-7-26(5)40(55)50-65-36(23-82-50)48(78)63-33(18-25(3)4)46(76)59-31(14-15-38(68)69)45(75)66-41(27(6)8-2)49(79)60-30(44(74)61-32(51(80)81)13-11-16-52)12-9-10-17-57-43(73)34(20-37(54)67)64-47(77)35(21-39(70)71)62-42(72)29(53)19-28-22-56-24-58-28/h22,24-27,29-36,40-41H,7-21,23,52-53,55H2,1-6H3,(H2,54,67)(H,56,58)(H,57,73)(H,59,76)(H,60,79)(H,61,74)(H,62,72)(H,63,78)(H,64,77)(H,66,75)(H,68,69)(H,70,71)(H,80,81)/t26-,27-,29-,30-,31+,32+,33-,34-,35+,36-,40-,41-/m0/s1
• InChIKey: QMCLSOKZSIOMDF-QQGLMXFOSA-N
• XLogP: -3.02
• TPSA: 506.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.40
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 131954429) is (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@H](CCCN)C(=O)O)[C@@H](C)CC)CS1.

What is the InChIKey of (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is QMCLSOKZSIOMDF-QQGLMXFOSA-N. The full InChI is InChI=1S/C51H85N15O15S/c1-7-26(5)40(55)50-65-36(23-82-50)48(78)63-33(18-25(3)4)46(76)59-31(14-15-38(68)69)45(75)66-41(27(6)8-2)49(79)60-30(44(74)61-32(51(80)81)13-11-16-52)12-9-10-17-57-43(73)34(20-37(54)67)64-47(77)35(21-39(70)71)62-42(72)29(53)19-28-22-56-24-58-28/h22,24-27,29-36,40-41H,7-21,23,52-53,55H2,1-6H3,(H2,54,67)(H,56,58)(H,57,73)(H,59,76)(H,60,79)(H,61,74)(H,62,72)(H,63,78)(H,64,77)(H,66,75)(H,68,69)(H,70,71)(H,80,81)/t26-,27-,29-,30-,31+,32+,33-,34-,35+,36-,40-,41-/m0/s1.

What are the key properties of (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1180.40 g/mol, XLogP of -3.02, 40 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2S,3S)-1-[[(2S)-6-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-1-[[(1R)-4-amino-1-carboxybutyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 131954429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).