tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate

C23H40N4O6 — CID 59972948

IUPACtert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C(N)=O
InChIInChI=1S/C23H40N4O6/c1-23(2,3)33-22(31)25-15-18(20(24)29)26-21(30)17(13-16-7-5-4-6-8-16)14-19(28)27-9-11-32-12-10-27/h16-18H,4-15H2,1-3H3,(H2,24,29)(H,25,31)(H,26,30)/t17?,18-/m0/s1
InChIKeySQCYUDZNDKNMBQ-ZVAWYAOSSA-N
MW468.60 g/mol
LogP1.32
Rot. Bonds9

About tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate (PubChem CID 59972948) has the molecular formula C23H40N4O6 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate
PubChem CID59972948
Molecular FormulaC23H40N4O6
Molecular Weight468.60 g/mol
Exact Mass468.29
IUPAC Nametert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C(N)=O
InChIInChI=1S/C23H40N4O6/c1-23(2,3)33-22(31)25-15-18(20(24)29)26-21(30)17(13-16-7-5-4-6-8-16)14-19(28)27-9-11-32-12-10-27/h16-18H,4-15H2,1-3H3,(H2,24,29)(H,25,31)(H,26,30)/t17?,18-/m0/s1
InChIKeySQCYUDZNDKNMBQ-ZVAWYAOSSA-N
XLogP1.32
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate (CID 59972948) is tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC[C@H](NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate?
The InChIKey is SQCYUDZNDKNMBQ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H40N4O6/c1-23(2,3)33-22(31)25-15-18(20(24)29)26-21(30)17(13-16-7-5-4-6-8-16)14-19(28)27-9-11-32-12-10-27/h16-18H,4-15H2,1-3H3,(H2,24,29)(H,25,31)(H,26,30)/t17?,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-amino-2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 59972948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).