(3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C37H46F3N5O5 — CID 145469568

IUPAC(3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESC=CC(F)(F)c1cccc2c3c([nH]c12)CC[C@](NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC)(C(=O)N[C@H](C(=O)NOC)C(C)CC)C3
InChIInChI=1S/C37H46F3N5O5/c1-7-21(4)30(42-29(46)19-23-13-10-11-16-27(23)38)33(47)44-36(35(49)43-31(22(5)8-2)34(48)45-50-6)18-17-28-25(20-36)24-14-12-15-26(32(24)41-28)37(39,40)9-3/h9-16,21-22,30-31,41H,3,7-8,17-20H2,1-2,4-6H3,(H,42,46)(H,43,49)(H,44,47)(H,45,48)/t21?,22?,30-,31-,36+/m0/s1
InChIKeyNOCBXXGTEZIOLT-LGXNCNRRSA-N
MW697.80 g/mol
LogP4.91
Rot. Bonds15

About (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 145469568) has the molecular formula C37H46F3N5O5 and a molecular weight of 697.80 g/mol. Its IUPAC name is (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID145469568
Molecular FormulaC37H46F3N5O5
Molecular Weight697.80 g/mol
Exact Mass697.35
IUPAC Name(3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESC=CC(F)(F)c1cccc2c3c([nH]c12)CC[C@](NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC)(C(=O)N[C@H](C(=O)NOC)C(C)CC)C3
InChIInChI=1S/C37H46F3N5O5/c1-7-21(4)30(42-29(46)19-23-13-10-11-16-27(23)38)33(47)44-36(35(49)43-31(22(5)8-2)34(48)45-50-6)18-17-28-25(20-36)24-14-12-15-26(32(24)41-28)37(39,40)9-3/h9-16,21-22,30-31,41H,3,7-8,17-20H2,1-2,4-6H3,(H,42,46)(H,43,49)(H,44,47)(H,45,48)/t21?,22?,30-,31-,36+/m0/s1
InChIKeyNOCBXXGTEZIOLT-LGXNCNRRSA-N
XLogP4.91
TPSA141.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.80
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 145469568) is (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is C=CC(F)(F)c1cccc2c3c([nH]c12)CC[C@](NC(=O)[C@@H](NC(=O)Cc1ccccc1F)C(C)CC)(C(=O)N[C@H](C(=O)NOC)C(C)CC)C3.
What is the InChIKey of (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is NOCBXXGTEZIOLT-LGXNCNRRSA-N. The full InChI is InChI=1S/C37H46F3N5O5/c1-7-21(4)30(42-29(46)19-23-13-10-11-16-27(23)38)33(47)44-36(35(49)43-31(22(5)8-2)34(48)45-50-6)18-17-28-25(20-36)24-14-12-15-26(32(24)41-28)37(39,40)9-3/h9-16,21-22,30-31,41H,3,7-8,17-20H2,1-2,4-6H3,(H,42,46)(H,43,49)(H,44,47)(H,45,48)/t21?,22?,30-,31-,36+/m0/s1.
What are the key properties of (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 697.80 g/mol, XLogP of 4.91, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(1,1-difluoroprop-2-enyl)-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-(methoxyamino)-3-methyl-1-oxopentan-2-yl]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 145469568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).