[(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium

C31H60N3O8+ — CID 54156683

IUPAC[(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium
SMILESCC[C@H](C)[C@H](NC)C(=O)N(C)[C@H](C(=O)[N+](C)(C)[C@H](C(=O)CC(O)C(=O)O)[C@@H](C)CCCC(C)O)[C@@H](C)CCCC(C)O
InChIInChI=1S/C31H59N3O8/c1-11-19(2)26(32-7)29(39)33(8)27(20(3)14-12-16-22(5)35)30(40)34(9,10)28(21(4)15-13-17-23(6)36)24(37)18-25(38)31(41)42/h19-23,25-28,32,35-36,38H,11-18H2,1-10H3/p+1/t19-,20-,21-,22?,23?,25?,26-,27-,28-/m0/s1
InChIKeyPYDTYUKZQBPPEX-RGURCECCSA-O
MW602.83 g/mol
LogP2.20
Rot. Bonds21

About [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium

[(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium (PubChem CID 54156683) has the molecular formula C31H60N3O8+ and a molecular weight of 602.83 g/mol. Its IUPAC name is [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium.

Molecular Properties

Compound Name[(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium
PubChem CID54156683
Molecular FormulaC31H60N3O8+
Molecular Weight602.83 g/mol
Exact Mass602.44
IUPAC Name[(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium
SMILESCC[C@H](C)[C@H](NC)C(=O)N(C)[C@H](C(=O)[N+](C)(C)[C@H](C(=O)CC(O)C(=O)O)[C@@H](C)CCCC(C)O)[C@@H](C)CCCC(C)O
InChIInChI=1S/C31H59N3O8/c1-11-19(2)26(32-7)29(39)33(8)27(20(3)14-12-16-22(5)35)30(40)34(9,10)28(21(4)15-13-17-23(6)36)24(37)18-25(38)31(41)42/h19-23,25-28,32,35-36,38H,11-18H2,1-10H3/p+1/t19-,20-,21-,22?,23?,25?,26-,27-,28-/m0/s1
InChIKeyPYDTYUKZQBPPEX-RGURCECCSA-O
XLogP2.20
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.83
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(5S,6R)-10-hydroxy-2-(2-hydroxypropyl)-6-methyl-2-[2-(methylamino)acetyl]oxy-5-[methyl-[(2S)-2-(methylamino)propanoyl]amino]-4-oxoundecanoic acid
CID 54094882
(2S,3S)-N-ethyl-N,3-dimethyl-2-(methylamino)pentanamide
CID 89069924
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
2-[[2-(carbamoylamino)-3-methylpentanoyl]-methylamino]propanoic acid
CID 55096778
(5S)-2-[(2S,3S)-2-[[(2S,3S)-2-[benzyl(methyl)amino]-3-methylpentanoyl]-methylamino]-7-hydroxy-3-methyloctanoyl]oxy-2-(2-hydroxypropyl)-5-(methylamino)-4-oxo-6-phenylhexanoic acid
CID 67771935
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]heptanamide
CID 135182285
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
methyl 2-[methyl-[(2R)-3-methyl-2-[methyl-[(2R)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]acetate
CID 59926474
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869
(6S)-6-hydroxyheptan-3-one
CID 163026982
(2S,5S)-2,6-dimethyl-5-(methylamino)-4-oxooctanamide
CID 158124322
5,5-dihydroxy-2-[[3-methyl-2-(methylamino)pentanoyl]amino]pentanoic acid
CID 154964460

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium?
The IUPAC name of [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium (CID 54156683) is [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium.
What is the SMILES notation for [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium?
The canonical SMILES for [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium is CC[C@H](C)[C@H](NC)C(=O)N(C)[C@H](C(=O)[N+](C)(C)[C@H](C(=O)CC(O)C(=O)O)[C@@H](C)CCCC(C)O)[C@@H](C)CCCC(C)O.
What is the InChIKey of [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium?
The InChIKey is PYDTYUKZQBPPEX-RGURCECCSA-O. The full InChI is InChI=1S/C31H59N3O8/c1-11-19(2)26(32-7)29(39)33(8)27(20(3)14-12-16-22(5)35)30(40)34(9,10)28(21(4)15-13-17-23(6)36)24(37)18-25(38)31(41)42/h19-23,25-28,32,35-36,38H,11-18H2,1-10H3/p+1/t19-,20-,21-,22?,23?,25?,26-,27-,28-/m0/s1.
What are the key properties of [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium?
[(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium has a molecular weight of 602.83 g/mol, XLogP of 2.20, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-1-carboxy-1,9-dihydroxy-5-methyl-3-oxodecan-4-yl]-[(2S,3S)-7-hydroxy-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-(methylamino)pentanoyl]amino]octanoyl]-dimethylazanium is sourced from PubChem (CID 54156683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).