formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione

C31H37N7O6S — CID 155971632

IUPACformic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
SMILESCOc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(Cc1cscn1)CCNC2=O.O=CO
InChIInChI=1S/C30H35N7O4S.CH2O2/c1-20(2)27-29-34-28(21-7-5-4-6-8-21)35-37(29)13-14-41-25-15-22(9-10-24(25)40-3)30(39)31-11-12-36(17-26(38)33-27)16-23-18-42-19-32-23;2-1-3/h4-10,15,18-20,27H,11-14,16-17H2,1-3H3,(H,31,39)(H,33,38);1H,(H,2,3)/t27-;/m1./s1
InChIKeyBCMALZFBYXITHC-HZPIKELBSA-N
MW635.75 g/mol
LogP3.25
Rot. Bonds5

About formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione

formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione (PubChem CID 155971632) has the molecular formula C31H37N7O6S and a molecular weight of 635.75 g/mol. Its IUPAC name is formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione.

Molecular Properties

Compound Nameformic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
PubChem CID155971632
Molecular FormulaC31H37N7O6S
Molecular Weight635.75 g/mol
Exact Mass635.25
IUPAC Nameformic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
SMILESCOc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(Cc1cscn1)CCNC2=O.O=CO
InChIInChI=1S/C30H35N7O4S.CH2O2/c1-20(2)27-29-34-28(21-7-5-4-6-8-21)35-37(29)13-14-41-25-15-22(9-10-24(25)40-3)30(39)31-11-12-36(17-26(38)33-27)16-23-18-42-19-32-23;2-1-3/h4-10,15,18-20,27H,11-14,16-17H2,1-3H3,(H,31,39)(H,33,38);1H,(H,2,3)/t27-;/m1./s1
InChIKeyBCMALZFBYXITHC-HZPIKELBSA-N
XLogP3.25
TPSA160.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.75
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?
The IUPAC name of formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione (CID 155971632) is formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione.
What is the SMILES notation for formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?
The canonical SMILES for formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione is COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(Cc1cscn1)CCNC2=O.O=CO.
What is the InChIKey of formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?
The InChIKey is BCMALZFBYXITHC-HZPIKELBSA-N. The full InChI is InChI=1S/C30H35N7O4S.CH2O2/c1-20(2)27-29-34-28(21-7-5-4-6-8-21)35-37(29)13-14-41-25-15-22(9-10-24(25)40-3)30(39)31-11-12-36(17-26(38)33-27)16-23-18-42-19-32-23;2-1-3/h4-10,15,18-20,27H,11-14,16-17H2,1-3H3,(H,31,39)(H,33,38);1H,(H,2,3)/t27-;/m1./s1.
What are the key properties of formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?
formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione has a molecular weight of 635.75 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(10R)-22-methoxy-7-phenyl-10-propan-2-yl-14-(1,3-thiazol-4-ylmethyl)-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione is sourced from PubChem (CID 155971632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).