N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C40H62N6O8 — CID 70263129

IUPACN-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESC=C1CCC(C)C(=O)N(C[C@@H](NC(=O)N[C@@H]2C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C(=O)C(=O)NC3CC3)CCCCCCCO[C@H]2C)C4(C)C)C(C)(C)C)C1=O
InChIInChI=1S/C40H62N6O8/c1-22-15-16-23(2)36(51)46(35(22)50)21-28(39(4,5)6)43-38(53)44-30-24(3)54-19-13-11-9-10-12-14-27(32(47)34(49)41-25-17-18-25)42-33(48)31-29-26(40(29,7)8)20-45(31)37(30)52/h23-31H,1,9-21H2,2-8H3,(H,41,49)(H,42,48)(H2,43,44,53)/t23?,24-,26-,27-,28+,29-,30-,31-/m0/s1
InChIKeyJRMHZODSLXSFDU-DSHYRFDESA-N
MW754.97 g/mol
LogP2.98
Rot. Bonds7

About N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 70263129) has the molecular formula C40H62N6O8 and a molecular weight of 754.97 g/mol. Its IUPAC name is N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID70263129
Molecular FormulaC40H62N6O8
Molecular Weight754.97 g/mol
Exact Mass754.46
IUPAC NameN-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESC=C1CCC(C)C(=O)N(C[C@@H](NC(=O)N[C@@H]2C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C(=O)C(=O)NC3CC3)CCCCCCCO[C@H]2C)C4(C)C)C(C)(C)C)C1=O
InChIInChI=1S/C40H62N6O8/c1-22-15-16-23(2)36(51)46(35(22)50)21-28(39(4,5)6)43-38(53)44-30-24(3)54-19-13-11-9-10-12-14-27(32(47)34(49)41-25-17-18-25)42-33(48)31-29-26(40(29,7)8)20-45(31)37(30)52/h23-31H,1,9-21H2,2-8H3,(H,41,49)(H,42,48)(H2,43,44,53)/t23?,24-,26-,27-,28+,29-,30-,31-/m0/s1
InChIKeyJRMHZODSLXSFDU-DSHYRFDESA-N
XLogP2.98
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.97
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The IUPAC name of N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 70263129) is N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.
What is the SMILES notation for N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The canonical SMILES for N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is C=C1CCC(C)C(=O)N(C[C@@H](NC(=O)N[C@@H]2C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C(=O)C(=O)NC3CC3)CCCCCCCO[C@H]2C)C4(C)C)C(C)(C)C)C1=O.
What is the InChIKey of N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is JRMHZODSLXSFDU-DSHYRFDESA-N. The full InChI is InChI=1S/C40H62N6O8/c1-22-15-16-23(2)36(51)46(35(22)50)21-28(39(4,5)6)43-38(53)44-30-24(3)54-19-13-11-9-10-12-14-27(32(47)34(49)41-25-17-18-25)42-33(48)31-29-26(40(29,7)8)20-45(31)37(30)52/h23-31H,1,9-21H2,2-8H3,(H,41,49)(H,42,48)(H2,43,44,53)/t23?,24-,26-,27-,28+,29-,30-,31-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 754.97 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(3S,4S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(3-methyl-6-methylidene-2,7-dioxoazepan-1-yl)butan-2-yl]carbamoylamino]-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 70263129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).