benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate

C29H40N4O6 — CID 123365033

IUPACbenzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
SMILESC[C@H](NCCCCCCCN[C@@H](C)C(=O)NC(=O)OCc1ccccc1)C(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N4O6/c1-22(26(34)32-28(36)38-20-24-14-8-6-9-15-24)30-18-12-4-3-5-13-19-31-23(2)27(35)33-29(37)39-21-25-16-10-7-11-17-25/h6-11,14-17,22-23,30-31H,3-5,12-13,18-21H2,1-2H3,(H,32,34,36)(H,33,35,37)/t22-,23-/m0/s1
InChIKeyXBNWQQZFCXTKBB-GOTSBHOMSA-N
MW540.66 g/mol
LogP3.80
Rot. Bonds16

About benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate

benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate (PubChem CID 123365033) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
PubChem CID123365033
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Namebenzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
SMILESC[C@H](NCCCCCCCN[C@@H](C)C(=O)NC(=O)OCc1ccccc1)C(=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N4O6/c1-22(26(34)32-28(36)38-20-24-14-8-6-9-15-24)30-18-12-4-3-5-13-19-31-23(2)27(35)33-29(37)39-21-25-16-10-7-11-17-25/h6-11,14-17,22-23,30-31H,3-5,12-13,18-21H2,1-2H3,(H,32,34,36)(H,33,35,37)/t22-,23-/m0/s1
InChIKeyXBNWQQZFCXTKBB-GOTSBHOMSA-N
XLogP3.80
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-(2-amino-3-hydroxybutanoyl)carbamate
CID 19774489
benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate
CID 67860655
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate
CID 70485700
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate (CID 123365033) is benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate is C[C@H](NCCCCCCCN[C@@H](C)C(=O)NC(=O)OCc1ccccc1)C(=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate?
The InChIKey is XBNWQQZFCXTKBB-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-22(26(34)32-28(36)38-20-24-14-8-6-9-15-24)30-18-12-4-3-5-13-19-31-23(2)27(35)33-29(37)39-21-25-16-10-7-11-17-25/h6-11,14-17,22-23,30-31H,3-5,12-13,18-21H2,1-2H3,(H,32,34,36)(H,33,35,37)/t22-,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate?
benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate has a molecular weight of 540.66 g/mol, XLogP of 3.80, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate is sourced from PubChem (CID 123365033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).