(3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide

About (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide

(3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide (PubChem CID 157241813) has the molecular formula C42H55N5O8S and a molecular weight of 790.00 g/mol. Its IUPAC name is (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide.

Molecular Properties

Compound Name	(3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide
PubChem CID	157241813
Molecular Formula	C42H55N5O8S
Molecular Weight	790.00 g/mol
Exact Mass	789.38
IUPAC Name	(3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide
SMILES	CC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC2CC(=O)OC4CCCC4CCCCCc4nc5ccccc5nc4OC4CC(C(=O)N3)N(C4)C2=O)CC1
InChI	InChI=1S/C42H55N5O8S/c1-41(21-22-41)56(52,53)46-40(51)42-25-29(42)16-8-4-2-3-6-14-28-23-36(48)55-35-20-12-15-27(35)13-7-5-9-19-33-38(44-32-18-11-10-17-31(32)43-33)54-30-24-34(37(49)45-42)47(26-30)39(28)50/h8,10-11,16-18,27-30,34-35H,2-7,9,12-15,19-26H2,1H3,(H,45,49)(H,46,51)
InChIKey	VIUHGEUEOODXFP-UHFFFAOYSA-N
XLogP	5.21
TPSA	173.96 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.00
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide?

The IUPAC name of (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide (CID 157241813) is (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide.

What is the SMILES notation for (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide?

The canonical SMILES for (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide is CC1(S(=O)(=O)NC(=O)C23CC2C=CCCCCCC2CC(=O)OC4CCCC4CCCCCc4nc5ccccc5nc4OC4CC(C(=O)N3)N(C4)C2=O)CC1.

What is the InChIKey of (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide?

The InChIKey is VIUHGEUEOODXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O8S/c1-41(21-22-41)56(52,53)46-40(51)42-25-29(42)16-8-4-2-3-6-14-28-23-36(48)55-35-20-12-15-27(35)13-7-5-9-19-33-38(44-32-18-11-10-17-31(32)43-33)54-30-24-34(37(49)45-42)47(26-30)39(28)50/h8,10-11,16-18,27-30,34-35H,2-7,9,12-15,19-26H2,1H3,(H,45,49)(H,46,51).

What are the key properties of (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide?

(3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide has a molecular weight of 790.00 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,20R,24R,28R,36S,38R,41S)-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,39-tetrazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7,9,11,13,34-hexaene-38-carboxamide is sourced from PubChem (CID 157241813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).