methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide

C33H49N5O10S2 — CID 173091074

IUPACmethanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide
SMILESCCC[C@H](NS)C(=O)NCC(=O)Nc1noc2cc(OCCCCOc3ccc(C(=O)N(C(C)C)C(C)C)cc3OC)ccc12.CS(=O)(=O)O
InChIInChI=1S/C32H45N5O7S.CH4O3S/c1-7-10-25(36-45)31(39)33-19-29(38)34-30-24-13-12-23(18-27(24)44-35-30)42-15-8-9-16-43-26-14-11-22(17-28(26)41-6)32(40)37(20(2)3)21(4)5;1-5(2,3)4/h11-14,17-18,20-21,25,36,45H,7-10,15-16,19H2,1-6H3,(H,33,39)(H,34,35,38);1H3,(H,2,3,4)/t25-;/m0./s1
InChIKeyNXPMUPQWKPROLD-UQIIZPHYSA-N
MW739.91 g/mol
LogP4.50
Rot. Bonds18

About methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide

methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide (PubChem CID 173091074) has the molecular formula C33H49N5O10S2 and a molecular weight of 739.91 g/mol. Its IUPAC name is methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide.

Molecular Properties

Compound Namemethanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide
PubChem CID173091074
Molecular FormulaC33H49N5O10S2
Molecular Weight739.91 g/mol
Exact Mass739.29
IUPAC Namemethanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide
SMILESCCC[C@H](NS)C(=O)NCC(=O)Nc1noc2cc(OCCCCOc3ccc(C(=O)N(C(C)C)C(C)C)cc3OC)ccc12.CS(=O)(=O)O
InChIInChI=1S/C32H45N5O7S.CH4O3S/c1-7-10-25(36-45)31(39)33-19-29(38)34-30-24-13-12-23(18-27(24)44-35-30)42-15-8-9-16-43-26-14-11-22(17-28(26)41-6)32(40)37(20(2)3)21(4)5;1-5(2,3)4/h11-14,17-18,20-21,25,36,45H,7-10,15-16,19H2,1-6H3,(H,33,39)(H,34,35,38);1H3,(H,2,3,4)/t25-;/m0./s1
InChIKeyNXPMUPQWKPROLD-UQIIZPHYSA-N
XLogP4.50
TPSA198.63 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid
CID 173093939
tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate
CID 91244031
4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
CID 87829710
4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
CID 87830998
4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
CID 87829199
[(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate
CID 87487540
3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide
CID 18991708
4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
CID 18991679
3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide
CID 173333916
N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide
CID 152771650
propan-2-yl N-[[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]phenyl]methylideneamino]carbamate
CID 54169069
4-butoxy-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 78800293

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide?
The IUPAC name of methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide (CID 173091074) is methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide.
What is the SMILES notation for methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide?
The canonical SMILES for methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide is CCC[C@H](NS)C(=O)NCC(=O)Nc1noc2cc(OCCCCOc3ccc(C(=O)N(C(C)C)C(C)C)cc3OC)ccc12.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide?
The InChIKey is NXPMUPQWKPROLD-UQIIZPHYSA-N. The full InChI is InChI=1S/C32H45N5O7S.CH4O3S/c1-7-10-25(36-45)31(39)33-19-29(38)34-30-24-13-12-23(18-27(24)44-35-30)42-15-8-9-16-43-26-14-11-22(17-28(26)41-6)32(40)37(20(2)3)21(4)5;1-5(2,3)4/h11-14,17-18,20-21,25,36,45H,7-10,15-16,19H2,1-6H3,(H,33,39)(H,34,35,38);1H3,(H,2,3,4)/t25-;/m0./s1.
What are the key properties of methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide?
methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide has a molecular weight of 739.91 g/mol, XLogP of 4.50, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide is sourced from PubChem (CID 173091074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).