[(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid

C30H38ClFN4O6 — CID 130275207

IUPAC[(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNCC2(CCOCC2)O1)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H38ClFN4O6/c31-21-3-1-19(2-4-21)26(20-7-11-40-12-8-20)27(36-29(38)39)28(37)35-25-17-33-16-24(32)23(25)6-5-22-15-34-18-30(42-22)9-13-41-14-10-30/h1-4,16-17,20,22,26-27,34,36H,5-15,18H2,(H,35,37)(H,38,39)/t22-,26+,27+/m1/s1
InChIKeyAPBJQKKYEVEDBN-ICTDUYRTSA-N
MW605.11 g/mol
LogP4.13
Rot. Bonds9

About [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid

[(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid (PubChem CID 130275207) has the molecular formula C30H38ClFN4O6 and a molecular weight of 605.11 g/mol. Its IUPAC name is [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid
PubChem CID130275207
Molecular FormulaC30H38ClFN4O6
Molecular Weight605.11 g/mol
Exact Mass604.25
IUPAC Name[(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNCC2(CCOCC2)O1)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H38ClFN4O6/c31-21-3-1-19(2-4-21)26(20-7-11-40-12-8-20)27(36-29(38)39)28(37)35-25-17-33-16-24(32)23(25)6-5-22-15-34-18-30(42-22)9-13-41-14-10-30/h1-4,16-17,20,22,26-27,34,36H,5-15,18H2,(H,35,37)(H,38,39)/t22-,26+,27+/m1/s1
InChIKeyAPBJQKKYEVEDBN-ICTDUYRTSA-N
XLogP4.13
TPSA131.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.11
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid (CID 130275207) is [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CNCC2(CCOCC2)O1)[C@@H](c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid?
The InChIKey is APBJQKKYEVEDBN-ICTDUYRTSA-N. The full InChI is InChI=1S/C30H38ClFN4O6/c31-21-3-1-19(2-4-21)26(20-7-11-40-12-8-20)27(36-29(38)39)28(37)35-25-17-33-16-24(32)23(25)6-5-22-15-34-18-30(42-22)9-13-41-14-10-30/h1-4,16-17,20,22,26-27,34,36H,5-15,18H2,(H,35,37)(H,38,39)/t22-,26+,27+/m1/s1.
What are the key properties of [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid?
[(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid has a molecular weight of 605.11 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(4-chlorophenyl)-3-[[4-[2-[(2R)-1,9-dioxa-4-azaspiro[5.5]undecan-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 130275207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).