benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate

C38H39N5O8 — CID 67704930

IUPACbenzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)NCCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C38H39N5O8/c39-35(43-38(48)51-26-30-14-8-3-9-15-30)31-18-16-27(17-19-31)22-32(42-37(47)50-25-29-12-6-2-7-13-29)36(46)41-23-33(44)40-21-20-34(45)49-24-28-10-4-1-5-11-28/h1-19,32H,20-26H2,(H,40,44)(H,41,46)(H,42,47)(H2,39,43,48)/t32-/m0/s1
InChIKeyDVZNJUVDMOUESZ-YTTGMZPUSA-N
MW693.76 g/mol
LogP3.93
Rot. Bonds16

About benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate

benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate (PubChem CID 67704930) has the molecular formula C38H39N5O8 and a molecular weight of 693.76 g/mol. Its IUPAC name is benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate
PubChem CID67704930
Molecular FormulaC38H39N5O8
Molecular Weight693.76 g/mol
Exact Mass693.28
IUPAC Namebenzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate
SMILESNC(=NC(=O)OCc1ccccc1)c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)NCCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C38H39N5O8/c39-35(43-38(48)51-26-30-14-8-3-9-15-30)31-18-16-27(17-19-31)22-32(42-37(47)50-25-29-12-6-2-7-13-29)36(46)41-23-33(44)40-21-20-34(45)49-24-28-10-4-1-5-11-28/h1-19,32H,20-26H2,(H,40,44)(H,41,46)(H,42,47)(H2,39,43,48)/t32-/m0/s1
InChIKeyDVZNJUVDMOUESZ-YTTGMZPUSA-N
XLogP3.93
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.76
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 155884642
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate
CID 16760356
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 15719313
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55948171
benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 175136274

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate?
The IUPAC name of benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate (CID 67704930) is benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate is NC(=NC(=O)OCc1ccccc1)c1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)NCCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate?
The InChIKey is DVZNJUVDMOUESZ-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H39N5O8/c39-35(43-38(48)51-26-30-14-8-3-9-15-30)31-18-16-27(17-19-31)22-32(42-37(47)50-25-29-12-6-2-7-13-29)36(46)41-23-33(44)40-21-20-34(45)49-24-28-10-4-1-5-11-28/h1-19,32H,20-26H2,(H,40,44)(H,41,46)(H,42,47)(H2,39,43,48)/t32-/m0/s1.
What are the key properties of benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate?
benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate has a molecular weight of 693.76 g/mol, XLogP of 3.93, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 67704930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).