tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate

C29H46FN3O7 — CID 135029418

IUPACtert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
SMILESCC(C)(F)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H46FN3O7/c1-27(2,3)39-24(35)22(18-29(7,8)30)32-23(34)21(33-26(37)40-28(4,5)6)16-12-13-17-31-25(36)38-19-20-14-10-9-11-15-20/h9-11,14-15,21-22H,12-13,16-19H2,1-8H3,(H,31,36)(H,32,34)(H,33,37)/t21-,22-/m0/s1
InChIKeyHDCIFLOGBNODED-VXKWHMMOSA-N
MW567.70 g/mol
LogP4.94
Rot. Bonds13

About tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate

tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate (PubChem CID 135029418) has the molecular formula C29H46FN3O7 and a molecular weight of 567.70 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
PubChem CID135029418
Molecular FormulaC29H46FN3O7
Molecular Weight567.70 g/mol
Exact Mass567.33
IUPAC Nametert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
SMILESCC(C)(F)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H46FN3O7/c1-27(2,3)39-24(35)22(18-29(7,8)30)32-23(34)21(33-26(37)40-28(4,5)6)16-12-13-17-31-25(36)38-19-20-14-10-9-11-15-20/h9-11,14-15,21-22H,12-13,16-19H2,1-8H3,(H,31,36)(H,32,34)(H,33,37)/t21-,22-/m0/s1
InChIKeyHDCIFLOGBNODED-VXKWHMMOSA-N
XLogP4.94
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate (CID 135029418) is tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate is CC(C)(F)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate?
The InChIKey is HDCIFLOGBNODED-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H46FN3O7/c1-27(2,3)39-24(35)22(18-29(7,8)30)32-23(34)21(33-26(37)40-28(4,5)6)16-12-13-17-31-25(36)38-19-20-14-10-9-11-15-20/h9-11,14-15,21-22H,12-13,16-19H2,1-8H3,(H,31,36)(H,32,34)(H,33,37)/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate?
tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate has a molecular weight of 567.70 g/mol, XLogP of 4.94, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-fluoro-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate is sourced from PubChem (CID 135029418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).