methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate

C25H36N2O9 — CID 10673229

IUPACmethyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)[C@H](CC[C@@H](CC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)C(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O9/c1-25(2)35-19-18(34-23(32-4)20(19)36-25)13-11-16(21(26)28)10-12-17(22(29)31-3)27-24(30)33-14-15-8-6-5-7-9-15/h5-9,16-20,23H,10-14H2,1-4H3,(H2,26,28)(H,27,30)/t16-,17-,18+,19+,20+,23+/m0/s1
InChIKeyRHXLADZAKPYPMS-HNPOOPQVSA-N
MW508.57 g/mol
LogP2.01
Rot. Bonds12

About methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate

methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 10673229) has the molecular formula C25H36N2O9 and a molecular weight of 508.57 g/mol. Its IUPAC name is methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate
PubChem CID10673229
Molecular FormulaC25H36N2O9
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Namemethyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)[C@H](CC[C@@H](CC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)C(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O9/c1-25(2)35-19-18(34-23(32-4)20(19)36-25)13-11-16(21(26)28)10-12-17(22(29)31-3)27-24(30)33-14-15-8-6-5-7-9-15/h5-9,16-20,23H,10-14H2,1-4H3,(H2,26,28)(H,27,30)/t16-,17-,18+,19+,20+,23+/m0/s1
InChIKeyRHXLADZAKPYPMS-HNPOOPQVSA-N
XLogP2.01
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate 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

methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate
CID 10532359
benzyl N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl)amino]carbamate
CID 22992070
benzyl N-[(R)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(furan-2-yl)methyl]carbamate
CID 10716146
ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 20759893
ethyl (2S,3R)-3-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 158371618
methyl 4-[[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 69328675
methyl (3R)-3-[[(3S)-3-[[(3R)-3-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(3S)-3-[[(3R)-3-[[(3S)-3-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 25171352
benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 158289848
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate (CID 10673229) is methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate is COC(=O)[C@H](CC[C@@H](CC[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)C(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is RHXLADZAKPYPMS-HNPOOPQVSA-N. The full InChI is InChI=1S/C25H36N2O9/c1-25(2)35-19-18(34-23(32-4)20(19)36-25)13-11-16(21(26)28)10-12-17(22(29)31-3)27-24(30)33-14-15-8-6-5-7-9-15/h5-9,16-20,23H,10-14H2,1-4H3,(H2,26,28)(H,27,30)/t16-,17-,18+,19+,20+,23+/m0/s1.
What are the key properties of methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate?
methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 508.57 g/mol, XLogP of 2.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-7-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-5-carbamoyl-2-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 10673229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).