chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C34H63ClI2N4O12 — CID 164987066

IUPACchloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC.C=C(I)I.COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)C(C)(C)OC.COC(C)(C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)OCl
InChIInChI=1S/C16H30N2O6.C15H27ClN2O6.C2H2I2.CH4/c1-15(2,3)24-14(21)17-10-8-9-11(12(19)22-6)18-13(20)16(4,5)23-7;1-14(2,3)23-13(21)17-9-7-8-10(11(19)24-16)18-12(20)15(4,5)22-6;1-2(3)4;/h11H,8-10H2,1-7H3,(H,17,21)(H,18,20);10H,7-9H2,1-6H3,(H,17,21)(H,18,20);1H2;1H4/t11-;10-;;/m00../s1
InChIKeyGHTFMOWFTAGJAZ-MHLWIDMFSA-N
MW1009.15 g/mol
LogP6.24
Rot. Bonds16

About chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 164987066) has the molecular formula C34H63ClI2N4O12 and a molecular weight of 1009.15 g/mol. Its IUPAC name is chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namechloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID164987066
Molecular FormulaC34H63ClI2N4O12
Molecular Weight1009.15 g/mol
Exact Mass1008.22
IUPAC Namechloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESC.C=C(I)I.COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)C(C)(C)OC.COC(C)(C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)OCl
InChIInChI=1S/C16H30N2O6.C15H27ClN2O6.C2H2I2.CH4/c1-15(2,3)24-14(21)17-10-8-9-11(12(19)22-6)18-13(20)16(4,5)23-7;1-14(2,3)23-13(21)17-9-7-8-10(11(19)24-16)18-12(20)15(4,5)22-6;1-2(3)4;/h11H,8-10H2,1-7H3,(H,17,21)(H,18,20);10H,7-9H2,1-6H3,(H,17,21)(H,18,20);1H2;1H4/t11-;10-;;/m00../s1
InChIKeyGHTFMOWFTAGJAZ-MHLWIDMFSA-N
XLogP6.24
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.15
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate 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 (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 155642918
methyl 6-(2-aminopropanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175110455
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
CID 168910124
methyl (2S)-2,6-bis(methoxycarbonylamino)hexanoate
CID 11219607
tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate
CID 134356816
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
methyl (2R)-2-[[(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170538910
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542

Frequently Asked Questions

What is the IUPAC name of chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 164987066) is chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is C.C=C(I)I.COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)C(C)(C)OC.COC(C)(C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)OCl.
What is the InChIKey of chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is GHTFMOWFTAGJAZ-MHLWIDMFSA-N. The full InChI is InChI=1S/C16H30N2O6.C15H27ClN2O6.C2H2I2.CH4/c1-15(2,3)24-14(21)17-10-8-9-11(12(19)22-6)18-13(20)16(4,5)23-7;1-14(2,3)23-13(21)17-9-7-8-10(11(19)24-16)18-12(20)15(4,5)22-6;1-2(3)4;/h11H,8-10H2,1-7H3,(H,17,21)(H,18,20);10H,7-9H2,1-6H3,(H,17,21)(H,18,20);1H2;1H4/t11-;10-;;/m00../s1.
What are the key properties of chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 1009.15 g/mol, XLogP of 6.24, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 164987066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).