(8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C30H30FN5O5S — CID 170963057

IUPAC(8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCC(c1cccc(F)c1)c1ccc(C(=O)NCC(=O)N2CC3(C[C@H]2C(=O)NCc2cc4cnccc4[nH]2)OCCO3)s1
InChIInChI=1S/C30H30FN5O5S/c1-18(19-3-2-4-21(31)11-19)25-5-6-26(42-25)29(39)34-16-27(37)36-17-30(40-9-10-41-30)13-24(36)28(38)33-15-22-12-20-14-32-8-7-23(20)35-22/h2-8,11-12,14,18,24,35H,9-10,13,15-17H2,1H3,(H,33,38)(H,34,39)/t18?,24-/m0/s1
InChIKeyXJPJDJNHDOQCTL-LUTIACGYSA-N
MW591.67 g/mol
LogP3.31
Rot. Bonds8

About (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170963057) has the molecular formula C30H30FN5O5S and a molecular weight of 591.67 g/mol. Its IUPAC name is (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID170963057
Molecular FormulaC30H30FN5O5S
Molecular Weight591.67 g/mol
Exact Mass591.20
IUPAC Name(8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCC(c1cccc(F)c1)c1ccc(C(=O)NCC(=O)N2CC3(C[C@H]2C(=O)NCc2cc4cnccc4[nH]2)OCCO3)s1
InChIInChI=1S/C30H30FN5O5S/c1-18(19-3-2-4-21(31)11-19)25-5-6-26(42-25)29(39)34-16-27(37)36-17-30(40-9-10-41-30)13-24(36)28(38)33-15-22-12-20-14-32-8-7-23(20)35-22/h2-8,11-12,14,18,24,35H,9-10,13,15-17H2,1H3,(H,33,38)(H,34,39)/t18?,24-/m0/s1
InChIKeyXJPJDJNHDOQCTL-LUTIACGYSA-N
XLogP3.31
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170963057) is (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is CC(c1cccc(F)c1)c1ccc(C(=O)NCC(=O)N2CC3(C[C@H]2C(=O)NCc2cc4cnccc4[nH]2)OCCO3)s1.
What is the InChIKey of (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is XJPJDJNHDOQCTL-LUTIACGYSA-N. The full InChI is InChI=1S/C30H30FN5O5S/c1-18(19-3-2-4-21(31)11-19)25-5-6-26(42-25)29(39)34-16-27(37)36-17-30(40-9-10-41-30)13-24(36)28(38)33-15-22-12-20-14-32-8-7-23(20)35-22/h2-8,11-12,14,18,24,35H,9-10,13,15-17H2,1H3,(H,33,38)(H,34,39)/t18?,24-/m0/s1.
What are the key properties of (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[[5-[1-(3-fluorophenyl)ethyl]thiophene-2-carbonyl]amino]acetyl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170963057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).