N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

C34H47N5O7 — CID 169122622

IUPACN-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCCN(C(=O)[C@@H](NC(=O)c1oc(C)nc1C)C(C)(C)C)[C@@H](CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C34H47N5O7/c1-9-39(33(45)29(34(6,7)8)38-32(44)28-20(4)36-21(5)46-28)25(17-19(2)3)31(43)37-24(18-23-15-16-35-30(23)42)27(41)26(40)22-13-11-10-12-14-22/h10-14,19,23-25,29H,9,15-18H2,1-8H3,(H,35,42)(H,37,43)(H,38,44)/t23?,24?,25-,29+/m0/s1
InChIKeyCYZXBHXJDUHOOI-KIICHALJSA-N
MW637.78 g/mol
LogP3.16
Rot. Bonds14

About N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide

N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 169122622) has the molecular formula C34H47N5O7 and a molecular weight of 637.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
PubChem CID169122622
Molecular FormulaC34H47N5O7
Molecular Weight637.78 g/mol
Exact Mass637.35
IUPAC NameN-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
SMILESCCN(C(=O)[C@@H](NC(=O)c1oc(C)nc1C)C(C)(C)C)[C@@H](CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C34H47N5O7/c1-9-39(33(45)29(34(6,7)8)38-32(44)28-20(4)36-21(5)46-28)25(17-19(2)3)31(43)37-24(18-23-15-16-35-30(23)42)27(41)26(40)22-13-11-10-12-14-22/h10-14,19,23-25,29H,9,15-18H2,1-8H3,(H,35,42)(H,37,43)(H,38,44)/t23?,24?,25-,29+/m0/s1
InChIKeyCYZXBHXJDUHOOI-KIICHALJSA-N
XLogP3.16
TPSA167.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.78
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]-4-methylpentanamide
CID 169122626
tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate
CID 168753697
(2S)-2-[[(2S)-2-(1H-indol-2-ylcarbamoyl)-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 171476691
(2S)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 81362291
N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 166157066
(2R)-2-[[(2R)-2-[(2-anilinoacetyl)amino]-3-methylbutanoyl]amino]-N-[(2R)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-methylpentanamide
CID 162533725
methyl (2S)-2-[[(2R)-2-[2-(1H-benzimidazol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158424341
N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide
CID 175537453
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
N-[(2S)-1-[[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-7-methoxy-1,2,3,4-tetrahydro-1-benzazocine-6-carboxamide
CID 169122585
(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-(3-phenylbutanoylamino)pentanamide
CID 175744518
(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide
CID 165112129

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 169122622) is N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is CCN(C(=O)[C@@H](NC(=O)c1oc(C)nc1C)C(C)(C)C)[C@@H](CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
The InChIKey is CYZXBHXJDUHOOI-KIICHALJSA-N. The full InChI is InChI=1S/C34H47N5O7/c1-9-39(33(45)29(34(6,7)8)38-32(44)28-20(4)36-21(5)46-28)25(17-19(2)3)31(43)37-24(18-23-15-16-35-30(23)42)27(41)26(40)22-13-11-10-12-14-22/h10-14,19,23-25,29H,9,15-18H2,1-8H3,(H,35,42)(H,37,43)(H,38,44)/t23?,24?,25-,29+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide?
N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 637.78 g/mol, XLogP of 3.16, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 169122622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).