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

C33H55N5O5 — CID 143025066

IUPACN-(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
SMILESCCC1(NC(=O)N[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NCC3CC3)NC(=O)[C@@H]3[C@@H](C)CCN3C2=O)CCCCC1
InChIInChI=1S/C33H55N5O5/c1-3-33(19-12-9-13-20-33)37-32(43)36-26-15-11-8-6-4-5-7-10-14-25(28(39)30(41)34-22-24-16-17-24)35-29(40)27-23(2)18-21-38(27)31(26)42/h23-27H,3-22H2,1-2H3,(H,34,41)(H,35,40)(H2,36,37,43)/t23-,25-,26-,27-/m0/s1
InChIKeyHARLWDIZHGSDTR-MNUOIFNESA-N
MW601.83 g/mol
LogP4.11
Rot. Bonds7

About 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

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 (PubChem CID 143025066) has the molecular formula C33H55N5O5 and a molecular weight of 601.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID143025066
Molecular FormulaC33H55N5O5
Molecular Weight601.83 g/mol
Exact Mass601.42
IUPAC NameN-(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
SMILESCCC1(NC(=O)N[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NCC3CC3)NC(=O)[C@@H]3[C@@H](C)CCN3C2=O)CCCCC1
InChIInChI=1S/C33H55N5O5/c1-3-33(19-12-9-13-20-33)37-32(43)36-26-15-11-8-6-4-5-7-10-14-25(28(39)30(41)34-22-24-16-17-24)35-29(40)27-23(2)18-21-38(27)31(26)42/h23-27H,3-22H2,1-2H3,(H,34,41)(H,35,40)(H2,36,37,43)/t23-,25-,26-,27-/m0/s1
InChIKeyHARLWDIZHGSDTR-MNUOIFNESA-N
XLogP4.11
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.83
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(NC(=O)N[C@H]2CCCCCCCCC[C@@H](C(=O)C(=O)NCC3CC3)NC(=O)[C@@H]3[C@@H](C)CCN3C2=O)CCCCC1.
What is the InChIKey of 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?
The InChIKey is HARLWDIZHGSDTR-MNUOIFNESA-N. The full InChI is InChI=1S/C33H55N5O5/c1-3-33(19-12-9-13-20-33)37-32(43)36-26-15-11-8-6-4-5-7-10-14-25(28(39)30(41)34-22-24-16-17-24)35-29(40)27-23(2)18-21-38(27)31(26)42/h23-27H,3-22H2,1-2H3,(H,34,41)(H,35,40)(H2,36,37,43)/t23-,25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.83 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143025066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).