N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide

C27H51N7O11 — CID 76806511

IUPACN-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
SMILESNCC1CCC(N)C(OC2C(CO)OC(OC3C(O)C(NC(=O)C4(O)CNC4)CC(N)C3OC3OC(CN)CCC3N)C2O)O1
InChIInChI=1S/C27H51N7O11/c28-6-11-1-3-13(30)23(40-11)43-20-15(32)5-16(34-26(38)27(39)9-33-10-27)18(36)22(20)45-25-19(37)21(17(8-35)42-25)44-24-14(31)4-2-12(7-29)41-24/h11-25,33,35-37,39H,1-10,28-32H2,(H,34,38)
InChIKeyZZWRNEGFXKSJEV-UHFFFAOYSA-N
MW649.74 g/mol
LogP-6.29
Rot. Bonds11

About N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide

N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide (PubChem CID 76806511) has the molecular formula C27H51N7O11 and a molecular weight of 649.74 g/mol. Its IUPAC name is N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
PubChem CID76806511
Molecular FormulaC27H51N7O11
Molecular Weight649.74 g/mol
Exact Mass649.36
IUPAC NameN-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
SMILESNCC1CCC(N)C(OC2C(CO)OC(OC3C(O)C(NC(=O)C4(O)CNC4)CC(N)C3OC3OC(CN)CCC3N)C2O)O1
InChIInChI=1S/C27H51N7O11/c28-6-11-1-3-13(30)23(40-11)43-20-15(32)5-16(34-26(38)27(39)9-33-10-27)18(36)22(20)45-25-19(37)21(17(8-35)42-25)44-24-14(31)4-2-12(7-29)41-24/h11-25,33,35-37,39H,1-10,28-32H2,(H,34,38)
InChIKeyZZWRNEGFXKSJEV-UHFFFAOYSA-N
XLogP-6.29
TPSA307.53 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 5-6.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide with MolForge

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Related Compounds

3-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
CID 58503254
2-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]acetamide
CID 70670073
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 56839815
3-amino-N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
CID 77459275
(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
CID 70847910
2-amino-N-[5-amino-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxypropanamide
CID 90842168
2-[3-amino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxy-5-(3-hydroxypropyl)cyclohexyl]oxy-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-ol
CID 76806512
N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2R,3R,6S)-3-amino-6-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
CID 58520781
2-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 70959560
(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(1,3-dihydroxypropan-2-ylamino)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
CID 70856379
2-[3,5-diamino-2-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 162850276
(2R,3R,4S,5R,6S)-2-amino-5-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 164843924

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?
The IUPAC name of N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide (CID 76806511) is N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide.
What is the SMILES notation for N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?
The canonical SMILES for N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide is NCC1CCC(N)C(OC2C(CO)OC(OC3C(O)C(NC(=O)C4(O)CNC4)CC(N)C3OC3OC(CN)CCC3N)C2O)O1.
What is the InChIKey of N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?
The InChIKey is ZZWRNEGFXKSJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N7O11/c28-6-11-1-3-13(30)23(40-11)43-20-15(32)5-16(34-26(38)27(39)9-33-10-27)18(36)22(20)45-25-19(37)21(17(8-35)42-25)44-24-14(31)4-2-12(7-29)41-24/h11-25,33,35-37,39H,1-10,28-32H2,(H,34,38).
What are the key properties of N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?
N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide has a molecular weight of 649.74 g/mol, XLogP of -6.29, 11 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[4-[3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide is sourced from PubChem (CID 76806511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).