N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide

C38H62N2O8S — CID 58311261

IUPACN-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C[C@@H](CC(=O)C[C@H]1COCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C
InChIInChI=1S/C38H62N2O8S/c1-8-49(46,47)39(7)22-28(37(2,3)4)21-29(41)19-27-24-48-17-13-11-9-10-12-14-26(35(44)32(43)18-25-15-16-25)20-31(42)34-33-30(38(33,5)6)23-40(34)36(27)45/h25-28,30,33-34H,8-24H2,1-7H3/t26-,27+,28-,30+,33+,34-/m1/s1
InChIKeyQNAIQURGPAMERT-RHEFVOTOSA-N
MW706.99 g/mol
LogP5.26
Rot. Bonds12

About N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide

N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide (PubChem CID 58311261) has the molecular formula C38H62N2O8S and a molecular weight of 706.99 g/mol. Its IUPAC name is N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
PubChem CID58311261
Molecular FormulaC38H62N2O8S
Molecular Weight706.99 g/mol
Exact Mass706.42
IUPAC NameN-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C[C@@H](CC(=O)C[C@H]1COCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C
InChIInChI=1S/C38H62N2O8S/c1-8-49(46,47)39(7)22-28(37(2,3)4)21-29(41)19-27-24-48-17-13-11-9-10-12-14-26(35(44)32(43)18-25-15-16-25)20-31(42)34-33-30(38(33,5)6)23-40(34)36(27)45/h25-28,30,33-34H,8-24H2,1-7H3/t26-,27+,28-,30+,33+,34-/m1/s1
InChIKeyQNAIQURGPAMERT-RHEFVOTOSA-N
XLogP5.26
TPSA135.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.99
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide?
The IUPAC name of N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide (CID 58311261) is N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C[C@@H](CC(=O)C[C@H]1COCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C)C(C)(C)C.
What is the InChIKey of N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide?
The InChIKey is QNAIQURGPAMERT-RHEFVOTOSA-N. The full InChI is InChI=1S/C38H62N2O8S/c1-8-49(46,47)39(7)22-28(37(2,3)4)21-29(41)19-27-24-48-17-13-11-9-10-12-14-26(35(44)32(43)18-25-15-16-25)20-31(42)34-33-30(38(33,5)6)23-40(34)36(27)45/h25-28,30,33-34H,8-24H2,1-7H3/t26-,27+,28-,30+,33+,34-/m1/s1.
What are the key properties of N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide?
N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide has a molecular weight of 706.99 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide is sourced from PubChem (CID 58311261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).