benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate

C35H49N5O6 — CID 142851047

IUPACbenzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(C)N(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N(C)C)cc2)CC[C@@H]1C
InChIInChI=1S/C35H49N5O6/c1-8-29(37-35(45)46-22-26-12-10-9-11-13-26)33(43)40-21-31(41)25(5)39(19-18-24(40)4)34(44)30(20-23(2)3)36-32(42)27-14-16-28(17-15-27)38(6)7/h9-17,23-25,29-30H,8,18-22H2,1-7H3,(H,36,42)(H,37,45)/t24-,25?,29-,30-/m0/s1
InChIKeyACNIPCYXZMHNQT-FVPHERGSSA-N
MW635.81 g/mol
LogP4.01
Rot. Bonds11

About benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 142851047) has the molecular formula C35H49N5O6 and a molecular weight of 635.81 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID142851047
Molecular FormulaC35H49N5O6
Molecular Weight635.81 g/mol
Exact Mass635.37
IUPAC Namebenzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(C)N(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N(C)C)cc2)CC[C@@H]1C
InChIInChI=1S/C35H49N5O6/c1-8-29(37-35(45)46-22-26-12-10-9-11-13-26)33(43)40-21-31(41)25(5)39(19-18-24(40)4)34(44)30(20-23(2)3)36-32(42)27-14-16-28(17-15-27)38(6)7/h9-17,23-25,29-30H,8,18-22H2,1-7H3,(H,36,42)(H,37,45)/t24-,25?,29-,30-/m0/s1
InChIKeyACNIPCYXZMHNQT-FVPHERGSSA-N
XLogP4.01
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.81
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(2S)-1-[1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-1-oxobutan-2-yl]carbamate
CID 68959448
benzyl N-[1-[1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 68960161
benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 68960159
benzyl N-[(2S)-1-[(1R)-6-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-9-methyl-4-oxo-2,6-diazabicyclo[3.3.1]nonan-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142851039
benzyl N-[(2S)-1-[(3aR)-1-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-4-amino-1,4-dioxobutan-2-yl]carbamate
CID 142850729
4-(dimethylamino)-N-[4-methyl-1-oxo-1-[6-oxo-4-(2-phenylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68891293
N-[(2S)-1-[(3aR,6aS)-4-(2-ethylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 58640222
2-methylpropyl 1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68887727
1-[2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-6-oxo-N-phenyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxamide
CID 68890255
4-(dimethylamino)-N-[4-methyl-1-oxo-1-[6-oxo-4-(4-phenoxybenzoyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68957778
N-[1-[(3aR,6aS)-4-[3-(benzenesulfonyl)propanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 142850984
N-[(2S)-1-[(6aS)-4-[(2S)-2-amino-4-methylpentanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68955773

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate (CID 142851047) is benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(C)N(C(=O)[C@H](CC(C)C)NC(=O)c2ccc(N(C)C)cc2)CC[C@@H]1C.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is ACNIPCYXZMHNQT-FVPHERGSSA-N. The full InChI is InChI=1S/C35H49N5O6/c1-8-29(37-35(45)46-22-26-12-10-9-11-13-26)33(43)40-21-31(41)25(5)39(19-18-24(40)4)34(44)30(20-23(2)3)36-32(42)27-14-16-28(17-15-27)38(6)7/h9-17,23-25,29-30H,8,18-22H2,1-7H3,(H,36,42)(H,37,45)/t24-,25?,29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 635.81 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-5-[(2S)-2-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoyl]-2,6-dimethyl-7-oxo-1,5-diazocan-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142851047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).