tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

C40H52N10O5 — CID 122554193

IUPACtert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccc(NCCN4CCOCC4)nc3)cc2)C(N)=O)CC1
InChIInChI=1S/C40H52N10O5/c1-40(2,3)55-39(53)44-25-28-6-10-31(11-7-28)38(52)50(33-15-12-30(13-16-33)37-45-47-48-46-37)34(36(41)51)24-27-4-8-29(9-5-27)32-14-17-35(43-26-32)42-18-19-49-20-22-54-23-21-49/h4-5,8-9,12-17,26,28,31,34H,6-7,10-11,18-25H2,1-3H3,(H2,41,51)(H,42,43)(H,44,53)(H,45,46,47,48)/t28?,31?,34-/m0/s1
InChIKeyGIPNOGSOBYODIB-ZFAORPCOSA-N
MW752.92 g/mol
LogP4.43
Rot. Bonds14

About tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122554193) has the molecular formula C40H52N10O5 and a molecular weight of 752.92 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID122554193
Molecular FormulaC40H52N10O5
Molecular Weight752.92 g/mol
Exact Mass752.41
IUPAC Nametert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccc(NCCN4CCOCC4)nc3)cc2)C(N)=O)CC1
InChIInChI=1S/C40H52N10O5/c1-40(2,3)55-39(53)44-25-28-6-10-31(11-7-28)38(52)50(33-15-12-30(13-16-33)37-45-47-48-46-37)34(36(41)51)24-27-4-8-29(9-5-27)32-14-17-35(43-26-32)42-18-19-49-20-22-54-23-21-49/h4-5,8-9,12-17,26,28,31,34H,6-7,10-11,18-25H2,1-3H3,(H2,41,51)(H,42,43)(H,44,53)(H,45,46,47,48)/t28?,31?,34-/m0/s1
InChIKeyGIPNOGSOBYODIB-ZFAORPCOSA-N
XLogP4.43
TPSA193.58 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122441539
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 122554254
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(3-methyl-2-oxo-1H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122554968
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-methyl-3H-benzimidazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122555050
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122553964
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 122554106
tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;formic acid
CID 122553987
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(5-methylsulfonyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate;2,2,2-trifluoroacetic acid
CID 122553958
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[2-methyl-6-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122441595
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-(2-cyclopropyl-6-methyl-1,3-benzoxazol-5-yl)phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122555019
tert-butyl N-[[4-[[(2S)-2-amino-3-[4-(3-fluoro-2-morpholin-4-yl-4-pyridinyl)phenyl]propanoyl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122554251
4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 122554093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122554193) is tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccc(NCCN4CCOCC4)nc3)cc2)C(N)=O)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is GIPNOGSOBYODIB-ZFAORPCOSA-N. The full InChI is InChI=1S/C40H52N10O5/c1-40(2,3)55-39(53)44-25-28-6-10-31(11-7-28)38(52)50(33-15-12-30(13-16-33)37-45-47-48-46-37)34(36(41)51)24-27-4-8-29(9-5-27)32-14-17-35(43-26-32)42-18-19-49-20-22-54-23-21-49/h4-5,8-9,12-17,26,28,31,34H,6-7,10-11,18-25H2,1-3H3,(H2,41,51)(H,42,43)(H,44,53)(H,45,46,47,48)/t28?,31?,34-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 752.92 g/mol, XLogP of 4.43, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-amino-3-[4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122554193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).