methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C35H62N6O12 — CID 146161703

IUPACmethyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N(C(C)=O)C(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H62N6O12/c1-22(42)41(24(26(44)49-14)19-15-16-20-37-28(45)50-32(2,3)4)25(43)23(38-29(46)51-33(5,6)7)18-17-21-36-27(39-30(47)52-34(8,9)10)40-31(48)53-35(11,12)13/h23-24H,15-21H2,1-14H3,(H,37,45)(H,38,46)(H2,36,39,40,47,48)/t23-,24-/m0/s1
InChIKeyZQBOILWIHWJYBC-ZEQRLZLVSA-N
MW758.91 g/mol
LogP4.68
Rot. Bonds13

About methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 146161703) has the molecular formula C35H62N6O12 and a molecular weight of 758.91 g/mol. Its IUPAC name is methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID146161703
Molecular FormulaC35H62N6O12
Molecular Weight758.91 g/mol
Exact Mass758.44
IUPAC Namemethyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N(C(C)=O)C(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H62N6O12/c1-22(42)41(24(26(44)49-14)19-15-16-20-37-28(45)50-32(2,3)4)25(43)23(38-29(46)51-33(5,6)7)18-17-21-36-27(39-30(47)52-34(8,9)10)40-31(48)53-35(11,12)13/h23-24H,15-21H2,1-14H3,(H,37,45)(H,38,46)(H2,36,39,40,47,48)/t23-,24-/m0/s1
InChIKeyZQBOILWIHWJYBC-ZEQRLZLVSA-N
XLogP4.68
TPSA229.36 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146161704
N(Boc2)Arg(Boc)-OMe
CID 54291378
Boc-Lys-N(Boc)Lys-OMe
CID 54313792
Methyl 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
CID 58455229
[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 87565016
Boc-Lys(1)-OMe.Boc-D-Orn(Boc)-(1)
CID 88897243
(S)-6-[2,3-bis(tert-butoxycarbonyl)guanidino]-2-[(tert-butoxycarbonyl)amino]hexanoic acid
CID 90016628
Boc-DL-Lys(1)-OMe.Boc-DL-Orn(Boc)-(1)
CID 91410383
Methyl 5-(diaminomethylideneamino)-2-[[2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoate
CID 117717636
(12S,19S,26S)-methyl 6,12,19,26-tetrakis((tert-butoxycarbonyl)amino)-2,2-dimethyl-4,13,20-trioxo-3-oxa-5,7,14,21-tetraazaheptacos-5-en-27-oate
CID 117901175
Methyl 6-[[6-[[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 117901176
(12R,19R)-6,12,19-tris[(tert-butoxycarbonyl)amino]-2,2-dimethyl-4,13-dioxo-3-oxa-5,7,14-triazaicos-5-en-20-oic acid
CID 117901212

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 146161703) is methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N(C(C)=O)C(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is ZQBOILWIHWJYBC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C35H62N6O12/c1-22(42)41(24(26(44)49-14)19-15-16-20-37-28(45)50-32(2,3)4)25(43)23(38-29(46)51-33(5,6)7)18-17-21-36-27(39-30(47)52-34(8,9)10)40-31(48)53-35(11,12)13/h23-24H,15-21H2,1-14H3,(H,37,45)(H,38,46)(H2,36,39,40,47,48)/t23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 758.91 g/mol, XLogP of 4.68, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyl-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 146161703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).