methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate

C27H49N5O10 — CID 59366996

IUPACmethyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(CC(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H49N5O10/c1-17(21(35)39-11)30-20(34)18(31-24(38)42-27(8,9)10)16-19(33)32(14-12-28-22(36)40-25(2,3)4)15-13-29-23(37)41-26(5,6)7/h17-18H,12-16H2,1-11H3,(H,28,36)(H,29,37)(H,30,34)(H,31,38)/t17-,18?/m0/s1
InChIKeyUQCYEQVHTDDBKQ-ZENAZSQFSA-N
MW603.71 g/mol
LogP1.83
Rot. Bonds12

About methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate

methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate (PubChem CID 59366996) has the molecular formula C27H49N5O10 and a molecular weight of 603.71 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate
PubChem CID59366996
Molecular FormulaC27H49N5O10
Molecular Weight603.71 g/mol
Exact Mass603.35
IUPAC Namemethyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(CC(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H49N5O10/c1-17(21(35)39-11)30-20(34)18(31-24(38)42-27(8,9)10)16-19(33)32(14-12-28-22(36)40-25(2,3)4)15-13-29-23(37)41-26(5,6)7/h17-18H,12-16H2,1-11H3,(H,28,36)(H,29,37)(H,30,34)(H,31,38)/t17-,18?/m0/s1
InChIKeyUQCYEQVHTDDBKQ-ZENAZSQFSA-N
XLogP1.83
TPSA190.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate with MolForge

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Related Compounds

4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 146381923
methyl (2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 59366631
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 59366705
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid
CID 25194264
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]propanoate
CID 102311879
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate (CID 59366996) is methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)C(CC(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate?
The InChIKey is UQCYEQVHTDDBKQ-ZENAZSQFSA-N. The full InChI is InChI=1S/C27H49N5O10/c1-17(21(35)39-11)30-20(34)18(31-24(38)42-27(8,9)10)16-19(33)32(14-12-28-22(36)40-25(2,3)4)15-13-29-23(37)41-26(5,6)7/h17-18H,12-16H2,1-11H3,(H,28,36)(H,29,37)(H,30,34)(H,31,38)/t17-,18?/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate?
methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate has a molecular weight of 603.71 g/mol, XLogP of 1.83, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 59366996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).