(4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione

C27H31N7O4 — CID 131921030

IUPAC(4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione
SMILESCN1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCOc1cccc(c1)C(=O)N2
InChIInChI=1S/C27H31N7O4/c1-33-16-20-14-24(33)27(37)30-23(12-18-6-3-2-4-7-18)26(36)28-15-21-17-34(32-31-21)10-11-38-22-9-5-8-19(13-22)25(35)29-20/h2-9,13,17,20,23-24H,10-12,14-16H2,1H3,(H,28,36)(H,29,35)(H,30,37)/t20-,23+,24-/m0/s1
InChIKeySQLHYDCFUNQNDO-ZTCOLXNVSA-N
MW517.59 g/mol
LogP0.52
Rot. Bonds2

About (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione

(4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione (PubChem CID 131921030) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione.

Molecular Properties

Compound Name(4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione
PubChem CID131921030
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name(4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione
SMILESCN1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCOc1cccc(c1)C(=O)N2
InChIInChI=1S/C27H31N7O4/c1-33-16-20-14-24(33)27(37)30-23(12-18-6-3-2-4-7-18)26(36)28-15-21-17-34(32-31-21)10-11-38-22-9-5-8-19(13-22)25(35)29-20/h2-9,13,17,20,23-24H,10-12,14-16H2,1H3,(H,28,36)(H,29,35)(H,30,37)/t20-,23+,24-/m0/s1
InChIKeySQLHYDCFUNQNDO-ZTCOLXNVSA-N
XLogP0.52
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione?
The IUPAC name of (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione (CID 131921030) is (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione.
What is the SMILES notation for (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione?
The canonical SMILES for (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione is CN1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCOc1cccc(c1)C(=O)N2.
What is the InChIKey of (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione?
The InChIKey is SQLHYDCFUNQNDO-ZTCOLXNVSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-33-16-20-14-24(33)27(37)30-23(12-18-6-3-2-4-7-18)26(36)28-15-21-17-34(32-31-21)10-11-38-22-9-5-8-19(13-22)25(35)29-20/h2-9,13,17,20,23-24H,10-12,14-16H2,1H3,(H,28,36)(H,29,35)(H,30,37)/t20-,23+,24-/m0/s1.
What are the key properties of (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione?
(4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione has a molecular weight of 517.59 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10R)-10-benzyl-6-methyl-20-oxa-3,6,9,12,15,16,17-heptazatetracyclo[19.3.1.14,7.114,17]heptacosa-1(25),14(26),15,21,23-pentaene-2,8,11-trione is sourced from PubChem (CID 131921030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).