2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide

C25H41N5O8 — CID 100996351

IUPAC2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide
SMILESCC(=O)N(C(C)C)C(C(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C25H41N5O8/c1-11(2)30(12(3)31)18(13-7-5-4-6-8-13)24(36)29-10-16-20(33)21(34)17(28)25(37-16)38-23-15(27)9-14(26)19(32)22(23)35/h4-8,11,14-23,25,32-35H,9-10,26-28H2,1-3H3,(H,29,36)/t14-,15+,16-,17-,18?,19+,20-,21-,22-,23-,25-/m1/s1
InChIKeyACLAVLCIKPIHOM-ZKKUSNKRSA-N
MW539.63 g/mol
LogP-2.96
Rot. Bonds8

About 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide

2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide (PubChem CID 100996351) has the molecular formula C25H41N5O8 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide
PubChem CID100996351
Molecular FormulaC25H41N5O8
Molecular Weight539.63 g/mol
Exact Mass539.30
IUPAC Name2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide
SMILESCC(=O)N(C(C)C)C(C(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C25H41N5O8/c1-11(2)30(12(3)31)18(13-7-5-4-6-8-13)24(36)29-10-16-20(33)21(34)17(28)25(37-16)38-23-15(27)9-14(26)19(32)22(23)35/h4-8,11,14-23,25,32-35H,9-10,26-28H2,1-3H3,(H,29,36)/t14-,15+,16-,17-,18?,19+,20-,21-,22-,23-,25-/m1/s1
InChIKeyACLAVLCIKPIHOM-ZKKUSNKRSA-N
XLogP-2.96
TPSA226.85 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 5-2.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide?
The IUPAC name of 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide (CID 100996351) is 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide?
The canonical SMILES for 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide is CC(=O)N(C(C)C)C(C(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide?
The InChIKey is ACLAVLCIKPIHOM-ZKKUSNKRSA-N. The full InChI is InChI=1S/C25H41N5O8/c1-11(2)30(12(3)31)18(13-7-5-4-6-8-13)24(36)29-10-16-20(33)21(34)17(28)25(37-16)38-23-15(27)9-14(26)19(32)22(23)35/h4-8,11,14-23,25,32-35H,9-10,26-28H2,1-3H3,(H,29,36)/t14-,15+,16-,17-,18?,19+,20-,21-,22-,23-,25-/m1/s1.
What are the key properties of 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide?
2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 539.63 g/mol, XLogP of -2.96, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propan-2-yl)amino]-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 100996351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).