(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C39H68N6O8 — CID 58606243

IUPAC(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)C(CCC)CCC)C1CCCCC1)C(N)=O
InChIInChI=1S/C39H68N6O8/c1-8-12-21-29(34(40)48)42-31(46)23-41-37(51)33(47)28(18-11-4)43-36(50)30-22-27(53-39(5,6)7)24-45(30)38(52)32(25-19-14-13-15-20-25)44-35(49)26(16-9-2)17-10-3/h25-30,32H,8-24H2,1-7H3,(H2,40,48)(H,41,51)(H,42,46)(H,43,50)(H,44,49)/t27-,28?,29?,30+,32?/m1/s1
InChIKeyVJMWWTLVNCTBQP-ZLRWXNLOSA-N
MW749.01 g/mol
LogP3.18
Rot. Bonds22

About (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 58606243) has the molecular formula C39H68N6O8 and a molecular weight of 749.01 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
PubChem CID58606243
Molecular FormulaC39H68N6O8
Molecular Weight749.01 g/mol
Exact Mass748.51
IUPAC Name(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)C(CCC)CCC)C1CCCCC1)C(N)=O
InChIInChI=1S/C39H68N6O8/c1-8-12-21-29(34(40)48)42-31(46)23-41-37(51)33(47)28(18-11-4)43-36(50)30-22-27(53-39(5,6)7)24-45(30)38(52)32(25-19-14-13-15-20-25)44-35(49)26(16-9-2)17-10-3/h25-30,32H,8-24H2,1-7H3,(H2,40,48)(H,41,51)(H,42,46)(H,43,50)(H,44,49)/t27-,28?,29?,30+,32?/m1/s1
InChIKeyVJMWWTLVNCTBQP-ZLRWXNLOSA-N
XLogP3.18
TPSA206.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.01
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 58606243) is (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)C(CCC)CCC)C1CCCCC1)C(N)=O.
What is the InChIKey of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The InChIKey is VJMWWTLVNCTBQP-ZLRWXNLOSA-N. The full InChI is InChI=1S/C39H68N6O8/c1-8-12-21-29(34(40)48)42-31(46)23-41-37(51)33(47)28(18-11-4)43-36(50)30-22-27(53-39(5,6)7)24-45(30)38(52)32(25-19-14-13-15-20-25)44-35(49)26(16-9-2)17-10-3/h25-30,32H,8-24H2,1-7H3,(H2,40,48)(H,41,51)(H,42,46)(H,43,50)(H,44,49)/t27-,28?,29?,30+,32?/m1/s1.
What are the key properties of (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
(2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 749.01 g/mol, XLogP of 3.18, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-cyclohexyl-2-(2-propylpentanoylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58606243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).