benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate

C28H32N2O4 — CID 3247280

IUPACbenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESCc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)o1
InChIInChI=1S/C28H32N2O4/c1-19-14-15-23(34-19)17-29-26(31)20(2)24-16-28(24,3)25(22-12-8-5-9-13-22)30-27(32)33-18-21-10-6-4-7-11-21/h4-15,20,24-25H,16-18H2,1-3H3,(H,29,31)(H,30,32)/t20-,24-,25-,28+/m1/s1
InChIKeySRNJFFZNRXKBLI-PFCXFHTISA-N
MW460.57 g/mol
LogP5.53
Rot. Bonds9

About benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247280) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
PubChem CID3247280
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namebenzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
SMILESCc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)o1
InChIInChI=1S/C28H32N2O4/c1-19-14-15-23(34-19)17-29-26(31)20(2)24-16-28(24,3)25(22-12-8-5-9-13-22)30-27(32)33-18-21-10-6-4-7-11-21/h4-15,20,24-25H,16-18H2,1-3H3,(H,29,31)(H,30,32)/t20-,24-,25-,28+/m1/s1
InChIKeySRNJFFZNRXKBLI-PFCXFHTISA-N
XLogP5.53
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate (CID 3247280) is benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is Cc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)o1.
What is the InChIKey of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is SRNJFFZNRXKBLI-PFCXFHTISA-N. The full InChI is InChI=1S/C28H32N2O4/c1-19-14-15-23(34-19)17-29-26(31)20(2)24-16-28(24,3)25(22-12-8-5-9-13-22)30-27(32)33-18-21-10-6-4-7-11-21/h4-15,20,24-25H,16-18H2,1-3H3,(H,29,31)(H,30,32)/t20-,24-,25-,28+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 460.57 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(5-methylfuran-2-yl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).