benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid

C27H36N4O7 — CID 66879237

IUPACbenzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)NCCN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H36N4O7/c1-27(2,3)38-25(34)30-22(14-15-29-24(33)37-19-21-12-8-5-9-13-21)23(32)28-16-17-31(26(35)36)18-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-/m0/s1
InChIKeyLVZMFBVXHYNJNV-QFIPXVFZSA-N
MW528.61 g/mol
LogP3.49
Rot. Bonds12

About benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid

benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid (PubChem CID 66879237) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
PubChem CID66879237
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Namebenzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)NCCN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H36N4O7/c1-27(2,3)38-25(34)30-22(14-15-29-24(33)37-19-21-12-8-5-9-13-21)23(32)28-16-17-31(26(35)36)18-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-/m0/s1
InChIKeyLVZMFBVXHYNJNV-QFIPXVFZSA-N
XLogP3.49
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid with MolForge

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Related Compounds

benzyl-[2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]ethyl]carbamic acid
CID 66878847
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
(2S)-4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 161141671
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 58903925
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
benzyl N-[(2S)-1-[[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 131727168
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-3-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 100980234

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid?
The IUPAC name of benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid (CID 66879237) is benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid.
What is the SMILES notation for benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid?
The canonical SMILES for benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)NCCN(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid?
The InChIKey is LVZMFBVXHYNJNV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-27(2,3)38-25(34)30-22(14-15-29-24(33)37-19-21-12-8-5-9-13-21)23(32)28-16-17-31(26(35)36)18-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,35,36)/t22-/m0/s1.
What are the key properties of benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid?
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid has a molecular weight of 528.61 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 66879237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).