deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium

C32H53N2O8+ — CID 54551782

IUPACdeuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium
SMILES[2H][N+](C)(C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)OCc1ccccc1)[C@H](C(=O)CC(O)C(=O)OC(C)(C)C)[C@@H](C)CCCC(C)O
InChIInChI=1S/C32H52N2O8/c1-10-21(2)28(34(9)31(40)41-20-24-17-12-11-13-18-24)29(38)33(8)27(22(3)15-14-16-23(4)35)25(36)19-26(37)30(39)42-32(5,6)7/h11-13,17-18,21-23,26-28,35,37H,10,14-16,19-20H2,1-9H3/p+1/t21-,22-,23?,26?,27-,28-/m0/s1/i/hD
InChIKeyWNFSMQIFFHANOS-MKEVZGGDSA-O
MW594.79 g/mol
LogP2.93
Rot. Bonds16

About deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium

deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium (PubChem CID 54551782) has the molecular formula C32H53N2O8+ and a molecular weight of 594.79 g/mol. Its IUPAC name is deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium.

Molecular Properties

Compound Namedeuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium
PubChem CID54551782
Molecular FormulaC32H53N2O8+
Molecular Weight594.79 g/mol
Exact Mass594.39
IUPAC Namedeuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium
SMILES[2H][N+](C)(C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)OCc1ccccc1)[C@H](C(=O)CC(O)C(=O)OC(C)(C)C)[C@@H](C)CCCC(C)O
InChIInChI=1S/C32H52N2O8/c1-10-21(2)28(34(9)31(40)41-20-24-17-12-11-13-18-24)29(38)33(8)27(22(3)15-14-16-23(4)35)25(36)19-26(37)30(39)42-32(5,6)7/h11-13,17-18,21-23,26-28,35,37H,10,14-16,19-20H2,1-9H3/p+1/t21-,22-,23?,26?,27-,28-/m0/s1/i/hD
InChIKeyWNFSMQIFFHANOS-MKEVZGGDSA-O
XLogP2.93
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.79
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
tert-butyl (3R,4S,5S)-4-[[(2S)-1-[[(2S,3R)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methoxy-5-methylheptanoate
CID 70980653
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
benzyl N-methyl-N-(3-methyl-1-pyrrolidin-1-ylpentan-2-yl)carbamate
CID 4712732
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069

Frequently Asked Questions

What is the IUPAC name of deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium?
The IUPAC name of deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium (CID 54551782) is deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium.
What is the SMILES notation for deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium?
The canonical SMILES for deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium is [2H][N+](C)(C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)OCc1ccccc1)[C@H](C(=O)CC(O)C(=O)OC(C)(C)C)[C@@H](C)CCCC(C)O.
What is the InChIKey of deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium?
The InChIKey is WNFSMQIFFHANOS-MKEVZGGDSA-O. The full InChI is InChI=1S/C32H52N2O8/c1-10-21(2)28(34(9)31(40)41-20-24-17-12-11-13-18-24)29(38)33(8)27(22(3)15-14-16-23(4)35)25(36)19-26(37)30(39)42-32(5,6)7/h11-13,17-18,21-23,26-28,35,37H,10,14-16,19-20H2,1-9H3/p+1/t21-,22-,23?,26?,27-,28-/m0/s1/i/hD.
What are the key properties of deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium?
deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium has a molecular weight of 594.79 g/mol, XLogP of 2.93, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-[(5S,6S)-2,10-dihydroxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxoundecan-5-yl]-methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]azanium is sourced from PubChem (CID 54551782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).