benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

C26H32N2O3 — CID 3247284

IUPACbenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCC1CC1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H32N2O3/c1-18(24(29)27-16-19-13-14-19)22-15-26(22,2)23(21-11-7-4-8-12-21)28-25(30)31-17-20-9-5-3-6-10-20/h3-12,18-19,22-23H,13-17H2,1-2H3,(H,27,29)(H,28,30)/t18-,22-,23-,26+/m1/s1
InChIKeyAABYLPRACHMDSN-DDKMDXNESA-N
MW420.55 g/mol
LogP4.84
Rot. Bonds9

About benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247284) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
PubChem CID3247284
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCC1CC1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H32N2O3/c1-18(24(29)27-16-19-13-14-19)22-15-26(22,2)23(21-11-7-4-8-12-21)28-25(30)31-17-20-9-5-3-6-10-20/h3-12,18-19,22-23H,13-17H2,1-2H3,(H,27,29)(H,28,30)/t18-,22-,23-,26+/m1/s1
InChIKeyAABYLPRACHMDSN-DDKMDXNESA-N
XLogP4.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (CID 3247284) is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)NCC1CC1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The InChIKey is AABYLPRACHMDSN-DDKMDXNESA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18(24(29)27-16-19-13-14-19)22-15-26(22,2)23(21-11-7-4-8-12-21)28-25(30)31-17-20-9-5-3-6-10-20/h3-12,18-19,22-23H,13-17H2,1-2H3,(H,27,29)(H,28,30)/t18-,22-,23-,26+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).