tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate

C22H34N4O10 — CID 89258636

IUPACtert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCNC(=O)OC(C)(C)C)[C@H]2COC(=O)O2)OC(C=O)=C[C@@H]1N
InChIInChI=1S/C22H34N4O10/c1-12(28)26-16-14(23)9-13(10-27)33-18(16)17(15-11-32-21(31)34-15)35-19(29)24-7-5-6-8-25-20(30)36-22(2,3)4/h9-10,14-18H,5-8,11,23H2,1-4H3,(H,24,29)(H,25,30)(H,26,28)/t14-,15+,16+,17+,18+/m0/s1
InChIKeyKRAGUSUTLDNHQR-YYWYGQEZSA-N
MW514.53 g/mol
LogP0.24
Rot. Bonds10

About tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate

tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate (PubChem CID 89258636) has the molecular formula C22H34N4O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate
PubChem CID89258636
Molecular FormulaC22H34N4O10
Molecular Weight514.53 g/mol
Exact Mass514.23
IUPAC Nametert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCNC(=O)OC(C)(C)C)[C@H]2COC(=O)O2)OC(C=O)=C[C@@H]1N
InChIInChI=1S/C22H34N4O10/c1-12(28)26-16-14(23)9-13(10-27)33-18(16)17(15-11-32-21(31)34-15)35-19(29)24-7-5-6-8-25-20(30)36-22(2,3)4/h9-10,14-18H,5-8,11,23H2,1-4H3,(H,24,29)(H,25,30)(H,26,28)/t14-,15+,16+,17+,18+/m0/s1
InChIKeyKRAGUSUTLDNHQR-YYWYGQEZSA-N
XLogP0.24
TPSA193.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate (CID 89258636) is tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate is CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCCNC(=O)OC(C)(C)C)[C@H]2COC(=O)O2)OC(C=O)=C[C@@H]1N.
What is the InChIKey of tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate?
The InChIKey is KRAGUSUTLDNHQR-YYWYGQEZSA-N. The full InChI is InChI=1S/C22H34N4O10/c1-12(28)26-16-14(23)9-13(10-27)33-18(16)17(15-11-32-21(31)34-15)35-19(29)24-7-5-6-8-25-20(30)36-22(2,3)4/h9-10,14-18H,5-8,11,23H2,1-4H3,(H,24,29)(H,25,30)(H,26,28)/t14-,15+,16+,17+,18+/m0/s1.
What are the key properties of tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate?
tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate has a molecular weight of 514.53 g/mol, XLogP of 0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(S)-[(2R,3R,4S)-3-acetamido-4-amino-6-formyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]butyl]carbamate is sourced from PubChem (CID 89258636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).