methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate

C31H44Cl2N2O7 — CID 73389561

IUPACmethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)C[C@H]1O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3
InChIInChI=1S/C31H44Cl2N2O7/c1-19-5-10-24-20(2)26(39-29-31(24)23(19)11-12-30(3,40-29)41-42-31)18-27(36)34-25(28(37)38-4)17-21-6-8-22(9-7-21)35(15-13-32)16-14-33/h6-9,19-20,23-26,29H,5,10-18H2,1-4H3,(H,34,36)/t19-,20-,23?,24+,25+,26-,29-,30?,31?/m1/s1
InChIKeyVSSRIEIKYYIERU-NFNFPCALSA-N
MW627.61 g/mol
LogP4.81
Rot. Bonds11

About methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate

methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate (PubChem CID 73389561) has the molecular formula C31H44Cl2N2O7 and a molecular weight of 627.61 g/mol. Its IUPAC name is methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate
PubChem CID73389561
Molecular FormulaC31H44Cl2N2O7
Molecular Weight627.61 g/mol
Exact Mass626.25
IUPAC Namemethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)C[C@H]1O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3
InChIInChI=1S/C31H44Cl2N2O7/c1-19-5-10-24-20(2)26(39-29-31(24)23(19)11-12-30(3,40-29)41-42-31)18-27(36)34-25(28(37)38-4)17-21-6-8-22(9-7-21)35(15-13-32)16-14-33/h6-9,19-20,23-26,29H,5,10-18H2,1-4H3,(H,34,36)/t19-,20-,23?,24+,25+,26-,29-,30?,31?/m1/s1
InChIKeyVSSRIEIKYYIERU-NFNFPCALSA-N
XLogP4.81
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate (CID 73389561) is methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)C[C@H]1O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3.
What is the InChIKey of methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate?
The InChIKey is VSSRIEIKYYIERU-NFNFPCALSA-N. The full InChI is InChI=1S/C31H44Cl2N2O7/c1-19-5-10-24-20(2)26(39-29-31(24)23(19)11-12-30(3,40-29)41-42-31)18-27(36)34-25(28(37)38-4)17-21-6-8-22(9-7-21)35(15-13-32)16-14-33/h6-9,19-20,23-26,29H,5,10-18H2,1-4H3,(H,34,36)/t19-,20-,23?,24+,25+,26-,29-,30?,31?/m1/s1.
What are the key properties of methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate?
methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate has a molecular weight of 627.61 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[2-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]amino]propanoate is sourced from PubChem (CID 73389561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).