(3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid

C26H37N3O10 — CID 102394748

IUPAC(3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)O
InChIInChI=1S/C26H37N3O10/c1-25(2,3)39-24(34)28-16(12-9-13-27-23(33)35-14-15-10-7-6-8-11-15)20(30)29-17-18(21(31)32)36-22-19(17)37-26(4,5)38-22/h6-8,10-11,16-19,22H,9,12-14H2,1-5H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/t16-,17-,18-,19+,22+/m0/s1
InChIKeyFEHWLJFOPPEOAZ-NJCLPOECSA-N
MW551.59 g/mol
LogP2.03
Rot. Bonds10

About (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid

(3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid (PubChem CID 102394748) has the molecular formula C26H37N3O10 and a molecular weight of 551.59 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
PubChem CID102394748
Molecular FormulaC26H37N3O10
Molecular Weight551.59 g/mol
Exact Mass551.25
IUPAC Name(3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)O
InChIInChI=1S/C26H37N3O10/c1-25(2,3)39-24(34)28-16(12-9-13-27-23(33)35-14-15-10-7-6-8-11-15)20(30)29-17-18(21(31)32)36-22-19(17)37-26(4,5)38-22/h6-8,10-11,16-19,22H,9,12-14H2,1-5H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/t16-,17-,18-,19+,22+/m0/s1
InChIKeyFEHWLJFOPPEOAZ-NJCLPOECSA-N
XLogP2.03
TPSA170.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid with MolForge

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Related Compounds

benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2-phenylpropan-2-ylamino)pentyl]carbamate
CID 131722052
benzyl N-[(2S)-1-[[(3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 131727168
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 71457587
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[(4R)-5-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 131722030
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
benzyl N-[(4S)-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 11113569
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid?
The IUPAC name of (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid (CID 102394748) is (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid.
What is the SMILES notation for (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid?
The canonical SMILES for (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)O.
What is the InChIKey of (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid?
The InChIKey is FEHWLJFOPPEOAZ-NJCLPOECSA-N. The full InChI is InChI=1S/C26H37N3O10/c1-25(2,3)39-24(34)28-16(12-9-13-27-23(33)35-14-15-10-7-6-8-11-15)20(30)29-17-18(21(31)32)36-22-19(17)37-26(4,5)38-22/h6-8,10-11,16-19,22H,9,12-14H2,1-5H3,(H,27,33)(H,28,34)(H,29,30)(H,31,32)/t16-,17-,18-,19+,22+/m0/s1.
What are the key properties of (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid?
(3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid has a molecular weight of 551.59 g/mol, XLogP of 2.03, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid is sourced from PubChem (CID 102394748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).