N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide

C33H54N6O7S — CID 143801125

IUPACN-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide
SMILESC[C@H]1CCN2C(=O)[C@@H](NC(=O)NC3([C@@H]4CCN(C)S4(=O)=O)CCCCC3)CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@H]12
InChIInChI=1S/C33H54N6O7S/c1-22-16-21-39-27(22)29(41)35-24(28(40)30(42)34-23-14-15-23)12-8-5-3-4-6-9-13-25(31(39)43)36-32(44)37-33(18-10-7-11-19-33)26-17-20-38(2)47(26,45)46/h22-27H,3-21H2,1-2H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22-,24-,25-,26-,27-/m0/s1
InChIKeyNWFCGSQUTCMQAN-KGRAHGMMSA-N
MW678.90 g/mol
LogP2.09
Rot. Bonds6

About N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide (PubChem CID 143801125) has the molecular formula C33H54N6O7S and a molecular weight of 678.90 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide
PubChem CID143801125
Molecular FormulaC33H54N6O7S
Molecular Weight678.90 g/mol
Exact Mass678.38
IUPAC NameN-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide
SMILESC[C@H]1CCN2C(=O)[C@@H](NC(=O)NC3([C@@H]4CCN(C)S4(=O)=O)CCCCC3)CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@H]12
InChIInChI=1S/C33H54N6O7S/c1-22-16-21-39-27(22)29(41)35-24(28(40)30(42)34-23-14-15-23)12-8-5-3-4-6-9-13-25(31(39)43)36-32(44)37-33(18-10-7-11-19-33)26-17-20-38(2)47(26,45)46/h22-27H,3-21H2,1-2H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22-,24-,25-,26-,27-/m0/s1
InChIKeyNWFCGSQUTCMQAN-KGRAHGMMSA-N
XLogP2.09
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.90
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide with MolForge

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Related Compounds

2-[(3R,12R,15S,16R,18S)-17,17-dimethyl-3-[[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
CID 42599848
N-cyclopropyl-2-[(3R,14R,17S,18R,20S)-3-[[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]carbamoylamino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
CID 42597678
N-(cyclopropylmethyl)-2-[(3S,13S,16S,17S)-3-[(1-ethylcyclohexyl)carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide
CID 143025066
2-[(3S,13S,16S,17S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-methyl-2,15-dioxo-5-oxa-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-N-cyclopropyl-2-oxoacetamide
CID 143025108
N-cyclopropyl-2-[(3S,12S,15S,16S,18R)-3-[(1-ethylcyclohexyl)carbamoylamino]-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxoacetamide
CID 70335915
2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide
CID 70266553
tert-butyl N-[(3S,12S,15S,16R)-12-[2-(cyclopropylamino)-2-oxoacetyl]-16-ethenyl-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-3-yl]carbamate
CID 70335686
2-[(3S,13R,16S,17R)-3-[[1-(dimethylsulfamoylmethyl)cyclohexyl]carbamoylamino]-2,15-dioxo-17-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide
CID 143801077
2-[(3S,13S,16S,17S)-3-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-17-methyl-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 143025237
2-[(3S,13S,16S,17R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17-(2-methylprop-1-enyl)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxo-N-propylacetamide
CID 143801132
N-cyclopropyl-2-[(3S,13S,16S)-3-[[1-[(1-ethoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]-2,15-dioxo-18-propan-2-yl-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]-2-oxoacetamide
CID 143801100
2-[(3S,12S,15S,18S)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-17,17-dimethyl-2,14-dioxo-1,13-diazatricyclo[13.4.0.016,18]nonadecan-12-yl]-2-oxo-N-propylacetamide
CID 147127211

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide (CID 143801125) is N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide is C[C@H]1CCN2C(=O)[C@@H](NC(=O)NC3([C@@H]4CCN(C)S4(=O)=O)CCCCC3)CCCCCCCC[C@@H](C(=O)C(=O)NC3CC3)NC(=O)[C@H]12.
What is the InChIKey of N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide?
The InChIKey is NWFCGSQUTCMQAN-KGRAHGMMSA-N. The full InChI is InChI=1S/C33H54N6O7S/c1-22-16-21-39-27(22)29(41)35-24(28(40)30(42)34-23-14-15-23)12-8-5-3-4-6-9-13-25(31(39)43)36-32(44)37-33(18-10-7-11-19-33)26-17-20-38(2)47(26,45)46/h22-27H,3-21H2,1-2H3,(H,34,42)(H,35,41)(H2,36,37,44)/t22-,24-,25-,26-,27-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide has a molecular weight of 678.90 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3S,12S,15S,16S)-16-methyl-3-[[1-[(5S)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]carbamoylamino]-2,14-dioxo-1,13-diazabicyclo[13.3.0]octadecan-12-yl]-2-oxoacetamide is sourced from PubChem (CID 143801125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).