methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate

C29H49N5O12 — CID 102194553

IUPACmethyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C29H49N5O12/c1-28(2,3)46-27(40)34-17(23-24-25(26(42-7)43-23)45-29(4,5)44-24)16-21(38)33-14-10-19(36)31-12-8-18(35)30-13-9-20(37)32-15-11-22(39)41-6/h17,23-26H,8-16H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)(H,34,40)/t17-,23-,24+,25+,26+/m1/s1
InChIKeyOUWXBEZHAHGMHT-LIUWUWKXSA-N
MW659.73 g/mol
LogP-0.64
Rot. Bonds17

About methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate

methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate (PubChem CID 102194553) has the molecular formula C29H49N5O12 and a molecular weight of 659.73 g/mol. Its IUPAC name is methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate
PubChem CID102194553
Molecular FormulaC29H49N5O12
Molecular Weight659.73 g/mol
Exact Mass659.34
IUPAC Namemethyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C29H49N5O12/c1-28(2,3)46-27(40)34-17(23-24-25(26(42-7)43-23)45-29(4,5)44-24)16-21(38)33-14-10-19(36)31-12-8-18(35)30-13-9-20(37)32-15-11-22(39)41-6/h17,23-26H,8-16H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)(H,34,40)/t17-,23-,24+,25+,26+/m1/s1
InChIKeyOUWXBEZHAHGMHT-LIUWUWKXSA-N
XLogP-0.64
TPSA217.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate
CID 132938689
methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
CID 102152893
methyl (3R)-3-[[(3S)-3-[[(3R)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoyl]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 25169910
3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoic acid
CID 177469749
methyl (3R)-3-[[(3S)-3-[[(3R)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoyl]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;2,2,2-trifluoroacetic acid
CID 25169909
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 122404369
methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 139251170
methyl 3-[(3aR,5S,6S,6aR)-6-acetyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-acetyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10009344
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 122404371
3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 11410880
tert-butyl N-[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamate
CID 58595748
tert-butyl N-[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxobutyl]amino]-3-oxopropyl]carbamate
CID 58595759

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate?
The IUPAC name of methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate (CID 102194553) is methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate?
The canonical SMILES for methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate is COC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)C[C@@H](NC(=O)OC(C)(C)C)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate?
The InChIKey is OUWXBEZHAHGMHT-LIUWUWKXSA-N. The full InChI is InChI=1S/C29H49N5O12/c1-28(2,3)46-27(40)34-17(23-24-25(26(42-7)43-23)45-29(4,5)44-24)16-21(38)33-14-10-19(36)31-12-8-18(35)30-13-9-20(37)32-15-11-22(39)41-6/h17,23-26H,8-16H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)(H,34,40)/t17-,23-,24+,25+,26+/m1/s1.
What are the key properties of methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate?
methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate has a molecular weight of 659.73 g/mol, XLogP of -0.64, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate is sourced from PubChem (CID 102194553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).