(3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide

C33H42N4O7 — CID 70303965

IUPAC(3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide
SMILESCCOc1cc2c3cc(c(OC)cc3n1)/C=C\C[C@H]1CCC[C@@H]1OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(N)=O)O2
InChIInChI=1S/C33H42N4O7/c1-3-42-29-17-28-23-14-21(27(41-2)16-24(23)35-29)12-6-10-19-11-7-13-26(19)44-33(40)36-30(20-8-4-5-9-20)32(39)37-18-22(43-28)15-25(37)31(34)38/h6,12,14,16-17,19-20,22,25-26,30H,3-5,7-11,13,15,18H2,1-2H3,(H2,34,38)(H,36,40)/b12-6-/t19-,22+,25-,26-,30-/m0/s1
InChIKeyDLXNPTFTWRBQQO-OWFPVCEKSA-N
MW606.72 g/mol
LogP4.35
Rot. Bonds5

About (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide

(3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide (PubChem CID 70303965) has the molecular formula C33H42N4O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide.

Molecular Properties

Compound Name(3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide
PubChem CID70303965
Molecular FormulaC33H42N4O7
Molecular Weight606.72 g/mol
Exact Mass606.31
IUPAC Name(3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide
SMILESCCOc1cc2c3cc(c(OC)cc3n1)/C=C\C[C@H]1CCC[C@@H]1OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(N)=O)O2
InChIInChI=1S/C33H42N4O7/c1-3-42-29-17-28-23-14-21(27(41-2)16-24(23)35-29)12-6-10-19-11-7-13-26(19)44-33(40)36-30(20-8-4-5-9-20)32(39)37-18-22(43-28)15-25(37)31(34)38/h6,12,14,16-17,19-20,22,25-26,30H,3-5,7-11,13,15,18H2,1-2H3,(H2,34,38)(H,36,40)/b12-6-/t19-,22+,25-,26-,30-/m0/s1
InChIKeyDLXNPTFTWRBQQO-OWFPVCEKSA-N
XLogP4.35
TPSA142.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?
The IUPAC name of (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide (CID 70303965) is (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide.
What is the SMILES notation for (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?
The canonical SMILES for (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide is CCOc1cc2c3cc(c(OC)cc3n1)/C=C\C[C@H]1CCC[C@@H]1OC(=O)N[C@@H](C1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(N)=O)O2.
What is the InChIKey of (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?
The InChIKey is DLXNPTFTWRBQQO-OWFPVCEKSA-N. The full InChI is InChI=1S/C33H42N4O7/c1-3-42-29-17-28-23-14-21(27(41-2)16-24(23)35-29)12-6-10-19-11-7-13-26(19)44-33(40)36-30(20-8-4-5-9-20)32(39)37-18-22(43-28)15-25(37)31(34)38/h6,12,14,16-17,19-20,22,25-26,30H,3-5,7-11,13,15,18H2,1-2H3,(H2,34,38)(H,36,40)/b12-6-/t19-,22+,25-,26-,30-/m0/s1.
What are the key properties of (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide?
(3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,12S,16R,18E)-8-cyclopentyl-25-ethoxy-21-methoxy-7,10-dioxo-2,11-dioxa-6,9,24-triazapentacyclo[18.6.2.13,6.012,16.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-5-carboxamide is sourced from PubChem (CID 70303965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).