[2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid

C35H56N8O7 — CID 68618456

IUPAC[2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
SMILESCCC(Cn1nc(C)cc1C)C(=O)NN(CCC(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(C(=O)NCc1ccncc1)C(C)C)C(=O)O
InChIInChI=1S/C35H56N8O7/c1-9-27(20-43-25(8)18-24(7)40-43)33(47)41-42(35(49)50)15-12-30(45)38-28(16-21(2)3)29(44)17-23(6)32(46)39-31(22(4)5)34(48)37-19-26-10-13-36-14-11-26/h10-11,13-14,18,21-23,27-29,31,44H,9,12,15-17,19-20H2,1-8H3,(H,37,48)(H,38,45)(H,39,46)(H,41,47)(H,49,50)/t23-,27?,28+,29+,31?/m1/s1
InChIKeyHKNNIJZXIIYYOW-LWSFNFPZSA-N
MW700.88 g/mol
LogP2.70
Rot. Bonds19

About [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid

[2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid (PubChem CID 68618456) has the molecular formula C35H56N8O7 and a molecular weight of 700.88 g/mol. Its IUPAC name is [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
PubChem CID68618456
Molecular FormulaC35H56N8O7
Molecular Weight700.88 g/mol
Exact Mass700.43
IUPAC Name[2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid
SMILESCCC(Cn1nc(C)cc1C)C(=O)NN(CCC(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(C(=O)NCc1ccncc1)C(C)C)C(=O)O
InChIInChI=1S/C35H56N8O7/c1-9-27(20-43-25(8)18-24(7)40-43)33(47)41-42(35(49)50)15-12-30(45)38-28(16-21(2)3)29(44)17-23(6)32(46)39-31(22(4)5)34(48)37-19-26-10-13-36-14-11-26/h10-11,13-14,18,21-23,27-29,31,44H,9,12,15-17,19-20H2,1-8H3,(H,37,48)(H,38,45)(H,39,46)(H,41,47)(H,49,50)/t23-,27?,28+,29+,31?/m1/s1
InChIKeyHKNNIJZXIIYYOW-LWSFNFPZSA-N
XLogP2.70
TPSA207.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?
The IUPAC name of [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid (CID 68618456) is [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid.
What is the SMILES notation for [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?
The canonical SMILES for [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid is CCC(Cn1nc(C)cc1C)C(=O)NN(CCC(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NC(C(=O)NCc1ccncc1)C(C)C)C(=O)O.
What is the InChIKey of [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?
The InChIKey is HKNNIJZXIIYYOW-LWSFNFPZSA-N. The full InChI is InChI=1S/C35H56N8O7/c1-9-27(20-43-25(8)18-24(7)40-43)33(47)41-42(35(49)50)15-12-30(45)38-28(16-21(2)3)29(44)17-23(6)32(46)39-31(22(4)5)34(48)37-19-26-10-13-36-14-11-26/h10-11,13-14,18,21-23,27-29,31,44H,9,12,15-17,19-20H2,1-8H3,(H,37,48)(H,38,45)(H,39,46)(H,41,47)(H,49,50)/t23-,27?,28+,29+,31?/m1/s1.
What are the key properties of [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid?
[2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid has a molecular weight of 700.88 g/mol, XLogP of 2.70, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoylamino]-[3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 68618456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).