N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide

C25H37N5O8S2 — CID 44545461

IUPACN-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide
SMILESCCN(CCO)C(=O)CCC1NC(=O)C[C@@H]2/C=C\CCSSC[C@H](NC1=O)C(=O)NC1(CC1)C(=O)NCC(=O)O2
InChIInChI=1S/C25H37N5O8S2/c1-2-30(10-11-31)20(33)7-6-17-22(35)28-18-15-40-39-12-4-3-5-16(13-19(32)27-17)38-21(34)14-26-24(37)25(8-9-25)29-23(18)36/h3,5,16-18,31H,2,4,6-15H2,1H3,(H,26,37)(H,27,32)(H,28,35)(H,29,36)/b5-3-/t16-,17?,18-/m0/s1
InChIKeyBYDILUQUUJBKRF-JXBWWWEKSA-N
MW599.73 g/mol
LogP-1.00
Rot. Bonds6

About N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide

N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide (PubChem CID 44545461) has the molecular formula C25H37N5O8S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide
PubChem CID44545461
Molecular FormulaC25H37N5O8S2
Molecular Weight599.73 g/mol
Exact Mass599.21
IUPAC NameN-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide
SMILESCCN(CCO)C(=O)CCC1NC(=O)C[C@@H]2/C=C\CCSSC[C@H](NC1=O)C(=O)NC1(CC1)C(=O)NCC(=O)O2
InChIInChI=1S/C25H37N5O8S2/c1-2-30(10-11-31)20(33)7-6-17-22(35)28-18-15-40-39-12-4-3-5-16(13-19(32)27-17)38-21(34)14-26-24(37)25(8-9-25)29-23(18)36/h3,5,16-18,31H,2,4,6-15H2,1H3,(H,26,37)(H,27,32)(H,28,35)(H,29,36)/b5-3-/t16-,17?,18-/m0/s1
InChIKeyBYDILUQUUJBKRF-JXBWWWEKSA-N
XLogP-1.00
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 5-1.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide?
The IUPAC name of N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide (CID 44545461) is N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide.
What is the SMILES notation for N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide?
The canonical SMILES for N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide is CCN(CCO)C(=O)CCC1NC(=O)C[C@@H]2/C=C\CCSSC[C@H](NC1=O)C(=O)NC1(CC1)C(=O)NCC(=O)O2.
What is the InChIKey of N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide?
The InChIKey is BYDILUQUUJBKRF-JXBWWWEKSA-N. The full InChI is InChI=1S/C25H37N5O8S2/c1-2-30(10-11-31)20(33)7-6-17-22(35)28-18-15-40-39-12-4-3-5-16(13-19(32)27-17)38-21(34)14-26-24(37)25(8-9-25)29-23(18)36/h3,5,16-18,31H,2,4,6-15H2,1H3,(H,26,37)(H,27,32)(H,28,35)(H,29,36)/b5-3-/t16-,17?,18-/m0/s1.
What are the key properties of N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide?
N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide has a molecular weight of 599.73 g/mol, XLogP of -1.00, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide is sourced from PubChem (CID 44545461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).