tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate

C42H75N5O14 — CID 129288487

IUPACtert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate
SMILESCC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCCC(NC(=O)OC(C)(C)C)C3CC3)O2)[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C42H75N5O14/c1-11-30(49)36(55-22-21-48)58-35-28(45-31(50)18-20-44-37(52)59-40(2,3)4)23-29(47-39(54)61-42(8,9)10)34(33(35)51)57-32-14-12-13-26(56-32)24-43-19-17-27(25-15-16-25)46-38(53)60-41(5,6)7/h13,25,27-30,32-36,43,48-49,51H,11-12,14-24H2,1-10H3,(H,44,52)(H,45,50)(H,46,53)(H,47,54)/t27?,28-,29+,30-,32-,33+,34-,35+,36-/m1/s1
InChIKeyPCHVHNQWFQEAKK-BMKFICMYSA-N
MW874.08 g/mol
LogP3.22
Rot. Bonds21

About tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate

tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate (PubChem CID 129288487) has the molecular formula C42H75N5O14 and a molecular weight of 874.08 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate
PubChem CID129288487
Molecular FormulaC42H75N5O14
Molecular Weight874.08 g/mol
Exact Mass873.53
IUPAC Nametert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate
SMILESCC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCCC(NC(=O)OC(C)(C)C)C3CC3)O2)[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C42H75N5O14/c1-11-30(49)36(55-22-21-48)58-35-28(45-31(50)18-20-44-37(52)59-40(2,3)4)23-29(47-39(54)61-42(8,9)10)34(33(35)51)57-32-14-12-13-26(56-32)24-43-19-17-27(25-15-16-25)46-38(53)60-41(5,6)7/h13,25,27-30,32-36,43,48-49,51H,11-12,14-24H2,1-10H3,(H,44,52)(H,45,50)(H,46,53)(H,47,54)/t27?,28-,29+,30-,32-,33+,34-,35+,36-/m1/s1
InChIKeyPCHVHNQWFQEAKK-BMKFICMYSA-N
XLogP3.22
TPSA253.73 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.08
LogP ≤ 53.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,2R,3S,6R)-3-[(1S,2R,3R,4S,6R)-3-[[(2S)-6-[[[3-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-2-hydroxy-6-methylcyclohexyl]-N-methylcarbamate
CID 155171931
tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-4-[(4-nitrophenyl)methoxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate
CID 129288325
N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]cyclohexyl]-3-hydroxyazetidine-3-carboxamide
CID 129288527
tert-butyl N-[2-[[(1R,2S,3S,4R,5S)-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(2,3-dihydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]sulfamoyl]ethyl]carbamate
CID 129288422
tert-butyl N-[(2S,3R,4R)-4-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[[3-(1,3-dioxoisoindol-2-yl)propylamino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-hydroxy-4-(2-hydroxyethoxy)butan-2-yl]-N-methylcarbamate
CID 129288476
tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate
CID 129288198
3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,5S)-3-hydroxy-5-methyloxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]propanamide
CID 155171763
tert-butyl N-[(2S,3R,4R)-3-hydroxy-4-(2-hydroxyethoxy)-4-[(1S,2S,3R,4S,6R)-2-hydroxy-6-[[(2S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-6-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]oxybutan-2-yl]-N-methylcarbamate
CID 129288223
[(2S,3R)-2-[(1R,2S,3S,4R,6S)-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxy-4-[[2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylcarbamic acid
CID 155164731
3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[[2-(azetidin-3-ylamino)ethylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2R,3R,5R)-3,5-dihydroxy-5-methyloxan-2-yl]oxy-3-hydroxycyclohexyl]propanamide
CID 155171936
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[(2S,3R)-6-[(2,3-dihydroxypropylamino)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonylamino]cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate
CID 59284988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate (CID 129288487) is tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate is CC[C@@H](O)[C@H](OCCO)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CCC=C(CNCCC(NC(=O)OC(C)(C)C)C3CC3)O2)[C@@H](NC(=O)OC(C)(C)C)C[C@H]1NC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate?
The InChIKey is PCHVHNQWFQEAKK-BMKFICMYSA-N. The full InChI is InChI=1S/C42H75N5O14/c1-11-30(49)36(55-22-21-48)58-35-28(45-31(50)18-20-44-37(52)59-40(2,3)4)23-29(47-39(54)61-42(8,9)10)34(33(35)51)57-32-14-12-13-26(56-32)24-43-19-17-27(25-15-16-25)46-38(53)60-41(5,6)7/h13,25,27-30,32-36,43,48-49,51H,11-12,14-24H2,1-10H3,(H,44,52)(H,45,50)(H,46,53)(H,47,54)/t27?,28-,29+,30-,32-,33+,34-,35+,36-/m1/s1.
What are the key properties of tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate?
tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate has a molecular weight of 874.08 g/mol, XLogP of 3.22, 21 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-3-[[(2S)-2-[(1R,2S,3S,4R,6S)-2-hydroxy-3-[(1R,2R)-2-hydroxy-1-(2-hydroxyethoxy)butoxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]cyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 129288487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).