(4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid

C45H69N7O16S — CID 21149064

About (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 21149064) has the molecular formula C45H69N7O16S and a molecular weight of 996.15 g/mol. Its IUPAC name is (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 21149064
• Molecular Formula: C45H69N7O16S
• Molecular Weight: 996.15 g/mol
• Exact Mass: 995.45
• IUPAC Name: (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NOC(=O)CCC(=O)O)C(C)CC)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C45H69N7O16S/c1-6-14-30(44(64)52-69(66,67)29-17-12-9-13-18-29)46-41(61)33(24-28-15-10-8-11-16-28)49-45(65)39(27(5)7-2)50-42(62)32(23-26(3)4)48-40(60)31(19-20-35(53)54)47-43(63)34(25-37(57)58)51-68-38(59)22-21-36(55)56/h9,12-13,17-18,26-28,30-34,39,51H,6-8,10-11,14-16,19-25H2,1-5H3,(H,46,61)(H,47,63)(H,48,60)(H,49,65)(H,50,62)(H,52,64)(H,53,54)(H,55,56)(H,57,58)/t27?,30-,31+,32-,33-,34-,39-/m0/s1
• InChIKey: HUEFMXCBAYLYBW-UIYOMZHLSA-N
• XLogP: 1.40
• TPSA: 358.97 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.15
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid (CID 21149064) is (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NOC(=O)CCC(=O)O)C(C)CC)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HUEFMXCBAYLYBW-UIYOMZHLSA-N. The full InChI is InChI=1S/C45H69N7O16S/c1-6-14-30(44(64)52-69(66,67)29-17-12-9-13-18-29)46-41(61)33(24-28-15-10-8-11-16-28)49-45(65)39(27(5)7-2)50-42(62)32(23-26(3)4)48-40(60)31(19-20-35(53)54)47-43(63)34(25-37(57)58)51-68-38(59)22-21-36(55)56/h9,12-13,17-18,26-28,30-34,39,51H,6-8,10-11,14-16,19-25H2,1-5H3,(H,46,61)(H,47,63)(H,48,60)(H,49,65)(H,50,62)(H,52,64)(H,53,54)(H,55,56)(H,57,58)/t27?,30-,31+,32-,33-,34-,39-/m0/s1.

What are the key properties of (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 996.15 g/mol, XLogP of 1.40, 31 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 21149064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).