(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid

C41H61F5N6O13 — CID 507063

About (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid

(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid (PubChem CID 507063) has the molecular formula C41H61F5N6O13 and a molecular weight of 940.96 g/mol. Its IUPAC name is (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
• PubChem CID: 507063
• Molecular Formula: C41H61F5N6O13
• Molecular Weight: 940.96 g/mol
• Exact Mass: 940.42
• IUPAC Name: (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1(C(=O)C(F)(F)C(F)(F)F)CC1
• InChI: InChI=1S/C41H61F5N6O13/c1-5-22(4)32(37(64)50-27(20-23-9-7-6-8-10-23)36(63)52-39(17-18-39)38(65)40(42,43)41(44,45)46)51-35(62)26(19-21(2)3)49-34(61)25(12-15-30(56)57)48-33(60)24(11-14-29(54)55)47-28(53)13-16-31(58)59/h21-27,32H,5-20H2,1-4H3,(H,47,53)(H,48,60)(H,49,61)(H,50,64)(H,51,62)(H,52,63)(H,54,55)(H,56,57)(H,58,59)/t22-,24-,25+,26-,27-,32-/m0/s1
• InChIKey: VGDZZWAKGIPUPP-UWIAJDIOSA-N
• XLogP: 2.48
• TPSA: 303.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.96
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid (CID 507063) is (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1(C(=O)C(F)(F)C(F)(F)F)CC1.

What is the InChIKey of (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?

The InChIKey is VGDZZWAKGIPUPP-UWIAJDIOSA-N. The full InChI is InChI=1S/C41H61F5N6O13/c1-5-22(4)32(37(64)50-27(20-23-9-7-6-8-10-23)36(63)52-39(17-18-39)38(65)40(42,43)41(44,45)46)51-35(62)26(19-21(2)3)49-34(61)25(12-15-30(56)57)48-33(60)24(11-14-29(54)55)47-28(53)13-16-31(58)59/h21-27,32H,5-20H2,1-4H3,(H,47,53)(H,48,60)(H,49,61)(H,50,64)(H,51,62)(H,52,63)(H,54,55)(H,56,57)(H,58,59)/t22-,24-,25+,26-,27-,32-/m0/s1.

What are the key properties of (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?

(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid has a molecular weight of 940.96 g/mol, XLogP of 2.48, 28 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2,2,3,3,3-pentafluoropropanoyl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 507063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).