(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide

C27H51N7O9 — CID 90663281

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide
SMILESCCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNC(=O)[C@H](C)NC(=O)[C@H](C)N)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@@H]1O
InChIInChI=1S/C27H51N7O9/c1-6-32-17-9-16(30)20(18(35)21(17)43-26-19(36)22(31-5)27(4,39)11-40-26)42-25-15(29)8-7-14(41-25)10-33-24(38)13(3)34-23(37)12(2)28/h7,12-13,15-22,25-26,31-32,35-36,39H,6,8-11,28-30H2,1-5H3,(H,33,38)(H,34,37)/t12-,13-,15+,16-,17+,18+,19-,20+,21-,22+,25+,26+,27-/m0/s1
InChIKeyQPMQOFPFDJEOSC-JIFPZMAMSA-N
MW617.75 g/mol
LogP-4.19
Rot. Bonds12

About (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide (PubChem CID 90663281) has the molecular formula C27H51N7O9 and a molecular weight of 617.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide
PubChem CID90663281
Molecular FormulaC27H51N7O9
Molecular Weight617.75 g/mol
Exact Mass617.37
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide
SMILESCCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNC(=O)[C@H](C)NC(=O)[C@H](C)N)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@@H]1O
InChIInChI=1S/C27H51N7O9/c1-6-32-17-9-16(30)20(18(35)21(17)43-26-19(36)22(31-5)27(4,39)11-40-26)42-25-15(29)8-7-14(41-25)10-33-24(38)13(3)34-23(37)12(2)28/h7,12-13,15-22,25-26,31-32,35-36,39H,6,8-11,28-30H2,1-5H3,(H,33,38)(H,34,37)/t12-,13-,15+,16-,17+,18+,19-,20+,21-,22+,25+,26+,27-/m0/s1
InChIKeyQPMQOFPFDJEOSC-JIFPZMAMSA-N
XLogP-4.19
TPSA257.93 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 5-4.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide (CID 90663281) is (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide is CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNC(=O)[C@H](C)NC(=O)[C@H](C)N)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@@H]1O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide?
The InChIKey is QPMQOFPFDJEOSC-JIFPZMAMSA-N. The full InChI is InChI=1S/C27H51N7O9/c1-6-32-17-9-16(30)20(18(35)21(17)43-26-19(36)22(31-5)27(4,39)11-40-26)42-25-15(29)8-7-14(41-25)10-33-24(38)13(3)34-23(37)12(2)28/h7,12-13,15-22,25-26,31-32,35-36,39H,6,8-11,28-30H2,1-5H3,(H,33,38)(H,34,37)/t12-,13-,15+,16-,17+,18+,19-,20+,21-,22+,25+,26+,27-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide has a molecular weight of 617.75 g/mol, XLogP of -4.19, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S,3R)-3-amino-2-[(1R,2R,3S,4R,6S)-6-amino-3-[(2R,3S,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-6-yl]methylamino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 90663281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).