(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C29H29F3N6O7 — CID 70246671

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N6O5.C2HF3O2/c34-25(30-17-22(26(35)36)32-27(37)38-18-19-7-2-1-3-8-19)20-10-11-23-21(15-20)16-31-33(23)14-6-13-29-24-9-4-5-12-28-24;3-2(4,5)1(6)7/h1-5,7-12,15-16,22H,6,13-14,17-18H2,(H,28,29)(H,30,34)(H,32,37)(H,35,36);(H,6,7)/t22-;/m0./s1
InChIKeyQLESTOOOWGJZKX-FTBISJDPSA-N
MW630.58 g/mol
LogP3.68
Rot. Bonds12

About (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70246671) has the molecular formula C29H29F3N6O7 and a molecular weight of 630.58 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70246671
Molecular FormulaC29H29F3N6O7
Molecular Weight630.58 g/mol
Exact Mass630.20
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N6O5.C2HF3O2/c34-25(30-17-22(26(35)36)32-27(37)38-18-19-7-2-1-3-8-19)20-10-11-23-21(15-20)16-31-33(23)14-6-13-29-24-9-4-5-12-28-24;3-2(4,5)1(6)7/h1-5,7-12,15-16,22H,6,13-14,17-18H2,(H,28,29)(H,30,34)(H,32,37)(H,35,36);(H,6,7)/t22-;/m0./s1
InChIKeyQLESTOOOWGJZKX-FTBISJDPSA-N
XLogP3.68
TPSA184.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.58
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 70246671) is (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is O=C(N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QLESTOOOWGJZKX-FTBISJDPSA-N. The full InChI is InChI=1S/C27H28N6O5.C2HF3O2/c34-25(30-17-22(26(35)36)32-27(37)38-18-19-7-2-1-3-8-19)20-10-11-23-21(15-20)16-31-33(23)14-6-13-29-24-9-4-5-12-28-24;3-2(4,5)1(6)7/h1-5,7-12,15-16,22H,6,13-14,17-18H2,(H,28,29)(H,30,34)(H,32,37)(H,35,36);(H,6,7)/t22-;/m0./s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 630.58 g/mol, XLogP of 3.68, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70246671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).