(2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide

C42H60ClN3O7 — CID 162043000

IUPAC(2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide
SMILESCC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)C(C)(O)CCl
InChIInChI=1S/C42H60ClN3O7/c1-29(2)22-33(40(50)42(5,52)28-43)25-38(48)36(24-32-14-10-7-11-15-32)45-41(51)34(23-30(3)4)26-37(47)35(17-16-31-12-8-6-9-13-31)44-39(49)27-46-18-20-53-21-19-46/h6-15,29-30,33-36,52H,16-28H2,1-5H3,(H,44,49)(H,45,51)/t33-,34-,35+,36+,42?/m1/s1
InChIKeyUSSSTVRJDKHXAS-YHDNXLCDSA-N
MW754.41 g/mol
LogP4.97
Rot. Bonds23

About (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide

(2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide (PubChem CID 162043000) has the molecular formula C42H60ClN3O7 and a molecular weight of 754.41 g/mol. Its IUPAC name is (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide.

Molecular Properties

Compound Name(2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide
PubChem CID162043000
Molecular FormulaC42H60ClN3O7
Molecular Weight754.41 g/mol
Exact Mass753.41
IUPAC Name(2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide
SMILESCC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)C(C)(O)CCl
InChIInChI=1S/C42H60ClN3O7/c1-29(2)22-33(40(50)42(5,52)28-43)25-38(48)36(24-32-14-10-7-11-15-32)45-41(51)34(23-30(3)4)26-37(47)35(17-16-31-12-8-6-9-13-31)44-39(49)27-46-18-20-53-21-19-46/h6-15,29-30,33-36,52H,16-28H2,1-5H3,(H,44,49)(H,45,51)/t33-,34-,35+,36+,42?/m1/s1
InChIKeyUSSSTVRJDKHXAS-YHDNXLCDSA-N
XLogP4.97
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.41
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[[(4S)-1-chloro-2-hydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 138665311
(2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoic acid
CID 86296152
methyl (2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoate;sulfane
CID 161240449
(2S)-N-[(2S)-1-[[(4R)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 138666689
(2S)-N-[(2R)-1-[[(4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 169435721
(2S)-N-[(2S)-1-[[(2R,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 86715358
2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 134372194
(2S)-N-[(2S)-1-[[(2S,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide;hydrochloride
CID 171394493
(2S)-N-[2-[[(2S)-1-[[(4R)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanamide
CID 138666690
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 163774011
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 118673135
(2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 90092565

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide?
The IUPAC name of (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide (CID 162043000) is (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide.
What is the SMILES notation for (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide?
The canonical SMILES for (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide is CC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CC(C)C)C(=O)C(C)(O)CCl.
What is the InChIKey of (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide?
The InChIKey is USSSTVRJDKHXAS-YHDNXLCDSA-N. The full InChI is InChI=1S/C42H60ClN3O7/c1-29(2)22-33(40(50)42(5,52)28-43)25-38(48)36(24-32-14-10-7-11-15-32)45-41(51)34(23-30(3)4)26-37(47)35(17-16-31-12-8-6-9-13-31)44-39(49)27-46-18-20-53-21-19-46/h6-15,29-30,33-36,52H,16-28H2,1-5H3,(H,44,49)(H,45,51)/t33-,34-,35+,36+,42?/m1/s1.
What are the key properties of (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide?
(2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide has a molecular weight of 754.41 g/mol, XLogP of 4.97, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[(2S,5R)-8-chloro-7-hydroxy-7-methyl-5-(2-methylpropyl)-3,6-dioxo-1-phenyloctan-2-yl]-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanamide is sourced from PubChem (CID 162043000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).