CID 161222472

C76H135BN6O27 — CID 161222472

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OC(=O)CCCC(=O)O)C1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OC(=O)CCCC(=O)O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](OC(=O)CCCC(=O)O)C1.[B]C
InChIInChI=1S/3C15H25NO6.3C10H19NO3.CH3B/c3*1-15(2,3)22-14(20)16-10-7-8-11(9-10)21-13(19)6-4-5-12(17)18;3*1-10(2,3)14-9(13)11-7-4-5-8(12)6-7;1-2/h3*10-11H,4-9H2,1-3H3,(H,16,20)(H,17,18);3*7-8,12H,4-6H2,1-3H3,(H,11,13);1H3/t3*10-,11+;3*7-,8+;/m110100./s1
InChIKeyAYTKFZBWLDOVSG-GWBMRVRCSA-N
MW1575.74 g/mol
LogP11.17
Rot. Bonds21

About CID 161222472

CID 161222472 (PubChem CID 161222472) has the molecular formula C76H135BN6O27 and a molecular weight of 1575.74 g/mol.

Molecular Properties

Compound NameCID 161222472
PubChem CID161222472
Molecular FormulaC76H135BN6O27
Molecular Weight1575.74 g/mol
Exact Mass1574.95
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OC(=O)CCCC(=O)O)C1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OC(=O)CCCC(=O)O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](OC(=O)CCCC(=O)O)C1.[B]C
InChIInChI=1S/3C15H25NO6.3C10H19NO3.CH3B/c3*1-15(2,3)22-14(20)16-10-7-8-11(9-10)21-13(19)6-4-5-12(17)18;3*1-10(2,3)14-9(13)11-7-4-5-8(12)6-7;1-2/h3*10-11H,4-9H2,1-3H3,(H,16,20)(H,17,18);3*7-8,12H,4-6H2,1-3H3,(H,11,13);1H3/t3*10-,11+;3*7-,8+;/m110100./s1
InChIKeyAYTKFZBWLDOVSG-GWBMRVRCSA-N
XLogP11.17
TPSA481.47 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.74
LogP ≤ 511.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxy-5-oxopentanoic acid
CID 118595314
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
[(1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
CID 141204267
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
CID 175294543
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid
CID 169159895
tert-butyl N-[(1R)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R)-3-oxocyclopentyl]carbamate
CID 159223543
2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]acetic acid
CID 79461532
tert-butyl N-[4-[(3-methoxycyclopentyl)amino]cyclohexyl]carbamate
CID 103082835
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]octanoic acid
CID 175359647

Frequently Asked Questions

What is the IUPAC name of CID 161222472?
The IUPAC name of CID 161222472 (CID 161222472) is not available.
What is the SMILES notation for CID 161222472?
The canonical SMILES for CID 161222472 is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OC(=O)CCCC(=O)O)C1.CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OC(=O)CCCC(=O)O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C1.CC(C)(C)OC(=O)N[C@H]1CC[C@@H](OC(=O)CCCC(=O)O)C1.[B]C.
What is the InChIKey of CID 161222472?
The InChIKey is AYTKFZBWLDOVSG-GWBMRVRCSA-N. The full InChI is InChI=1S/3C15H25NO6.3C10H19NO3.CH3B/c3*1-15(2,3)22-14(20)16-10-7-8-11(9-10)21-13(19)6-4-5-12(17)18;3*1-10(2,3)14-9(13)11-7-4-5-8(12)6-7;1-2/h3*10-11H,4-9H2,1-3H3,(H,16,20)(H,17,18);3*7-8,12H,4-6H2,1-3H3,(H,11,13);1H3/t3*10-,11+;3*7-,8+;/m110100./s1.
What are the key properties of CID 161222472?
CID 161222472 has a molecular weight of 1575.74 g/mol, XLogP of 11.17, 21 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161222472 is sourced from PubChem (CID 161222472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).