N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide

C38H50N4O12 — CID 162677323

IUPACN-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide
SMILESN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCCc4cc5ccc6cccc7ccc(c4)c5c67)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIInChI=1S/C38H50N4O12/c39-21-13-22(40)36(34(50)35(21)53-37-31(47)28(41)29(45)24(15-43)52-37)54-38-33(49)32(48)30(46)23(51-38)14-42-25(44)6-1-3-16-11-19-9-7-17-4-2-5-18-8-10-20(12-16)27(19)26(17)18/h2,4-5,7-12,21-24,28-38,43,45-50H,1,3,6,13-15,39-41H2,(H,42,44)/t21-,22+,23-,24-,28+,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-/m1/s1
InChIKeyVKNLXJOULRAFOO-BTEAEAAVSA-N
MW754.83 g/mol
LogP-2.21
Rot. Bonds11

About N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide

N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide (PubChem CID 162677323) has the molecular formula C38H50N4O12 and a molecular weight of 754.83 g/mol. Its IUPAC name is N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide
PubChem CID162677323
Molecular FormulaC38H50N4O12
Molecular Weight754.83 g/mol
Exact Mass754.34
IUPAC NameN-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide
SMILESN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCCc4cc5ccc6cccc7ccc(c4)c5c67)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIInChI=1S/C38H50N4O12/c39-21-13-22(40)36(34(50)35(21)53-37-31(47)28(41)29(45)24(15-43)52-37)54-38-33(49)32(48)30(46)23(51-38)14-42-25(44)6-1-3-16-11-19-9-7-17-4-2-5-18-8-10-20(12-16)27(19)26(17)18/h2,4-5,7-12,21-24,28-38,43,45-50H,1,3,6,13-15,39-41H2,(H,42,44)/t21-,22+,23-,24-,28+,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-/m1/s1
InChIKeyVKNLXJOULRAFOO-BTEAEAAVSA-N
XLogP-2.21
TPSA285.69 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.83
LogP ≤ 5-2.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide?
The IUPAC name of N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide (CID 162677323) is N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide.
What is the SMILES notation for N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide?
The canonical SMILES for N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide is N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCCc4cc5ccc6cccc7ccc(c4)c5c67)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide?
The InChIKey is VKNLXJOULRAFOO-BTEAEAAVSA-N. The full InChI is InChI=1S/C38H50N4O12/c39-21-13-22(40)36(34(50)35(21)53-37-31(47)28(41)29(45)24(15-43)52-37)54-38-33(49)32(48)30(46)23(51-38)14-42-25(44)6-1-3-16-11-19-9-7-17-4-2-5-18-8-10-20(12-16)27(19)26(17)18/h2,4-5,7-12,21-24,28-38,43,45-50H,1,3,6,13-15,39-41H2,(H,42,44)/t21-,22+,23-,24-,28+,29-,30-,31-,32+,33-,34-,35+,36-,37-,38-/m1/s1.
What are the key properties of N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide?
N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide has a molecular weight of 754.83 g/mol, XLogP of -2.21, 11 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-pyren-2-ylbutanamide is sourced from PubChem (CID 162677323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).