(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

C23H45N5O12 — CID 129316149

IUPAC(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILESC[C@H](C1C(C(C(O1)OC2C(C(CC(C2OC3C(C(C(C(O3)[C@@H](C)O)O)O)N)N)NC(=O)[C@H](CCN)O)O)O)O)N
InChIInChI=1S/C23H45N5O12/c1-6(25)17-15(34)16(35)23(37-17)40-20-12(31)9(28-21(36)10(30)3-4-24)5-8(26)19(20)39-22-11(27)13(32)14(33)18(38-22)7(2)29/h6-20,22-23,29-35H,3-5,24-27H2,1-2H3,(H,28,36)/t6-,7-,8?,9?,10+,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,22?,23?/m1/s1
InChIKeyNNXUZMHYTAUGFA-YSSOLHJWSA-N
MW583.60 g/mol
LogP-6.40
Rot. Bonds10

About (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide

(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (PubChem CID 129316149) has the molecular formula C23H45N5O12 and a molecular weight of 583.60 g/mol. Its IUPAC name is (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
PubChem CID129316149
Molecular FormulaC23H45N5O12
Molecular Weight583.60 g/mol
Exact Mass583.31
IUPAC Name(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
SMILESC[C@H](C1C(C(C(O1)OC2C(C(CC(C2OC3C(C(C(C(O3)[C@@H](C)O)O)O)N)N)NC(=O)[C@H](CCN)O)O)O)O)N
InChIInChI=1S/C23H45N5O12/c1-6(25)17-15(34)16(35)23(37-17)40-20-12(31)9(28-21(36)10(30)3-4-24)5-8(26)19(20)39-22-11(27)13(32)14(33)18(38-22)7(2)29/h6-20,22-23,29-35H,3-5,24-27H2,1-2H3,(H,28,36)/t6-,7-,8?,9?,10+,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,22?,23?/m1/s1
InChIKeyNNXUZMHYTAUGFA-YSSOLHJWSA-N
XLogP-6.40
TPSA312.00 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms40
Complexity833

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 5-6.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The IUPAC name of (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide (CID 129316149) is (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide.
What is the SMILES notation for (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The canonical SMILES for (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is C[C@H](C1C(C(C(O1)OC2C(C(CC(C2OC3C(C(C(C(O3)[C@@H](C)O)O)O)N)N)NC(=O)[C@H](CCN)O)O)O)O)N.
What is the InChIKey of (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
The InChIKey is NNXUZMHYTAUGFA-YSSOLHJWSA-N. The full InChI is InChI=1S/C23H45N5O12/c1-6(25)17-15(34)16(35)23(37-17)40-20-12(31)9(28-21(36)10(30)3-4-24)5-8(26)19(20)39-22-11(27)13(32)14(33)18(38-22)7(2)29/h6-20,22-23,29-35H,3-5,24-27H2,1-2H3,(H,28,36)/t6-,7-,8?,9?,10+,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,22?,23?/m1/s1.
What are the key properties of (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide?
(2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide has a molecular weight of 583.60 g/mol, XLogP of -6.40, 10 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-N-[5-amino-4-[3-amino-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxan-2-yl]oxy-3-[5-[(1R)-1-aminoethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide is sourced from PubChem (CID 129316149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).