(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid

C27H43N5O9 — CID 70301280

IUPAC(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid
SMILESCC(C)(C)OC(=O)N=C(N(C(=O)C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C27H43N5O9/c1-23(2,3)27(18(34)35,30-21(37)40-25(7,8)9)16-17(33)32(22(38)41-26(10,11)12)19(31-15-13-14-28-31)29-20(36)39-24(4,5)6/h13-15H,16H2,1-12H3,(H,30,37)(H,34,35)/t27-/m1/s1
InChIKeyCEIQWZYSNRVRRO-HHHXNRCGSA-N
MW581.67 g/mol
LogP4.57
Rot. Bonds4

About (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid

(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid (PubChem CID 70301280) has the molecular formula C27H43N5O9 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid
PubChem CID70301280
Molecular FormulaC27H43N5O9
Molecular Weight581.67 g/mol
Exact Mass581.31
IUPAC Name(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid
SMILESCC(C)(C)OC(=O)N=C(N(C(=O)C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C)C(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C27H43N5O9/c1-23(2,3)27(18(34)35,30-21(37)40-25(7,8)9)16-17(33)32(22(38)41-26(10,11)12)19(31-15-13-14-28-31)29-20(36)39-24(4,5)6/h13-15H,16H2,1-12H3,(H,30,37)(H,34,35)/t27-/m1/s1
InChIKeyCEIQWZYSNRVRRO-HHHXNRCGSA-N
XLogP4.57
TPSA178.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid (CID 70301280) is (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid is CC(C)(C)OC(=O)N=C(N(C(=O)C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)C(C)(C)C)C(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid?
The InChIKey is CEIQWZYSNRVRRO-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H43N5O9/c1-23(2,3)27(18(34)35,30-21(37)40-25(7,8)9)16-17(33)32(22(38)41-26(10,11)12)19(31-15-13-14-28-31)29-20(36)39-24(4,5)6/h13-15H,16H2,1-12H3,(H,30,37)(H,34,35)/t27-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid?
(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid has a molecular weight of 581.67 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]amino]-2-oxoethyl]butanoic acid is sourced from PubChem (CID 70301280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).