(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C27H33NO4 — CID 44890673

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H33NO4/c1-26(2)21-14-15-27(26,3)23(17-21)32-24(29)22(16-19-10-6-4-7-11-19)28-25(30)31-18-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3,(H,28,30)/t21?,22-,23?,27?/m0/s1
InChIKeyBJFROMWNNWIDQB-WUMXRZPPSA-N
MW435.56 g/mol
LogP5.28
Rot. Bonds7

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 44890673) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID44890673
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C27H33NO4/c1-26(2)21-14-15-27(26,3)23(17-21)32-24(29)22(16-19-10-6-4-7-11-19)28-25(30)31-18-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3,(H,28,30)/t21?,22-,23?,27?/m0/s1
InChIKeyBJFROMWNNWIDQB-WUMXRZPPSA-N
XLogP5.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-6-[[(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 44417264
methyl (2S)-6-[[(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 44417309
benzyl (2S)-6-[[(2S)-2-[(3S,9S,10R,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 44417310
benzyl (2S)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
CID 44281445
[4-(1-nitrooxyethyl)phenyl]methyl (2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoate
CID 118726964
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 155562070
Fmoc-D-Lys(Boc)-OBn
CID 59349233
benzyl (2R)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 59349277
N-tert.-butoxycarbonyl-4-(4-fluorophenyl)-L-phenylalanine benzyl ester
CID 21309177
Benzyl 3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 73769431
Glycine, 2-cyclohexyl-N-benzyloxycarbonyl-, benzyl ester
CID 91699838
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 11236914

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 44890673) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is CC1(C)C2CCC1(C)C(OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BJFROMWNNWIDQB-WUMXRZPPSA-N. The full InChI is InChI=1S/C27H33NO4/c1-26(2)21-14-15-27(26,3)23(17-21)32-24(29)22(16-19-10-6-4-7-11-19)28-25(30)31-18-20-12-8-5-9-13-20/h4-13,21-23H,14-18H2,1-3H3,(H,28,30)/t21?,22-,23?,27?/m0/s1.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 435.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 44890673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).