[(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid

C29H29N5O5 — CID 68528067

IUPAC[(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccccc1
InChIInChI=1S/C29H29N5O5/c1-18(32-29(37)38)26(19-7-3-2-4-8-19)39-23-12-13-24-21(16-23)17-31-34(24)22-10-5-9-20(15-22)28(36)33-14-6-11-25(33)27(30)35/h2-5,7-10,12-13,15-18,25-26,32H,6,11,14H2,1H3,(H2,30,35)(H,37,38)/t18-,25+,26+/m0/s1
InChIKeyQPVNGMJBAWMXQU-FMLDBKJISA-N
MW527.58 g/mol
LogP3.89
Rot. Bonds8

About [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid

[(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid (PubChem CID 68528067) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid
PubChem CID68528067
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name[(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccccc1
InChIInChI=1S/C29H29N5O5/c1-18(32-29(37)38)26(19-7-3-2-4-8-19)39-23-12-13-24-21(16-23)17-31-34(24)22-10-5-9-20(15-22)28(36)33-14-6-11-25(33)27(30)35/h2-5,7-10,12-13,15-18,25-26,32H,6,11,14H2,1H3,(H2,30,35)(H,37,38)/t18-,25+,26+/m0/s1
InChIKeyQPVNGMJBAWMXQU-FMLDBKJISA-N
XLogP3.89
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid (CID 68528067) is [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid is C[C@H](NC(=O)O)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@@H]3C(N)=O)c2)c1)c1ccccc1.
What is the InChIKey of [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid?
The InChIKey is QPVNGMJBAWMXQU-FMLDBKJISA-N. The full InChI is InChI=1S/C29H29N5O5/c1-18(32-29(37)38)26(19-7-3-2-4-8-19)39-23-12-13-24-21(16-23)17-31-34(24)22-10-5-9-20(15-22)28(36)33-14-6-11-25(33)27(30)35/h2-5,7-10,12-13,15-18,25-26,32H,6,11,14H2,1H3,(H2,30,35)(H,37,38)/t18-,25+,26+/m0/s1.
What are the key properties of [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid?
[(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid has a molecular weight of 527.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[1-[3-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 68528067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).