(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide

C33H45N3O7 — CID 75491328

IUPAC(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide
SMILESCC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCC1CCOCC1
InChIInChI=1S/C33H45N3O7/c1-7-19(2)30(33(39)34-18-21-12-14-43-15-13-21)36-26-11-9-23-24(17-27(26)38)25(35-20(3)37)10-8-22-16-28(40-4)31(41-5)32(42-6)29(22)23/h9,11,16-17,19,21,25,30H,7-8,10,12-15,18H2,1-6H3,(H,34,39)(H,35,37)(H,36,38)/t19-,25+,30+/m1/s1
InChIKeyNBUVLDWCAWCQKO-PFTPNIEWSA-N
MW595.74 g/mol
LogP4.23
Rot. Bonds11

About (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide (PubChem CID 75491328) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide
PubChem CID75491328
Molecular FormulaC33H45N3O7
Molecular Weight595.74 g/mol
Exact Mass595.33
IUPAC Name(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide
SMILESCC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCC1CCOCC1
InChIInChI=1S/C33H45N3O7/c1-7-19(2)30(33(39)34-18-21-12-14-43-15-13-21)36-26-11-9-23-24(17-27(26)38)25(35-20(3)37)10-8-22-16-28(40-4)31(41-5)32(42-6)29(22)23/h9,11,16-17,19,21,25,30H,7-8,10,12-15,18H2,1-6H3,(H,34,39)(H,35,37)(H,36,38)/t19-,25+,30+/m1/s1
InChIKeyNBUVLDWCAWCQKO-PFTPNIEWSA-N
XLogP4.23
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide with MolForge

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Related Compounds

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106
(2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
CID 75492495
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 110209957
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenyl)ethyl]-3-methylpentanamide
CID 75492594
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoic acid
CID 71827396
methyl 4-[[(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]butanoate
CID 110207304
N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491320
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-3-methylpentanamide
CID 162919435
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide
CID 163092806
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide
CID 163093156
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide
CID 127253504
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(2-pyrazol-1-ylethyl)pentanamide
CID 110207041

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide?
The IUPAC name of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide (CID 75491328) is (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide.
What is the SMILES notation for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide?
The canonical SMILES for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide is CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCC1CCOCC1.
What is the InChIKey of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide?
The InChIKey is NBUVLDWCAWCQKO-PFTPNIEWSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-7-19(2)30(33(39)34-18-21-12-14-43-15-13-21)36-26-11-9-23-24(17-27(26)38)25(35-20(3)37)10-8-22-16-28(40-4)31(41-5)32(42-6)29(22)23/h9,11,16-17,19,21,25,30H,7-8,10,12-15,18H2,1-6H3,(H,34,39)(H,35,37)(H,36,38)/t19-,25+,30+/m1/s1.
What are the key properties of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide?
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide has a molecular weight of 595.74 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(oxan-4-ylmethyl)pentanamide is sourced from PubChem (CID 75491328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).