tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C39H55Cl2IN10O9 — CID 159225206

IUPACtert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)CCl.COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(N=[N+]=[N-])c1.ClCI
InChIInChI=1S/C19H26ClN5O4.C19H27N5O5.CH2ClI/c1-19(2,3)29-18(28)22-10-5-4-9-15(16(26)12-20)23-17(27)13-7-6-8-14(11-13)24-25-21;1-19(2,3)29-18(27)21-11-6-5-10-15(17(26)28-4)22-16(25)13-8-7-9-14(12-13)23-24-20;2-1-3/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,22,28)(H,23,27);7-9,12,15H,5-6,10-11H2,1-4H3,(H,21,27)(H,22,25);1H2/t2*15-;/m00./s1
InChIKeyKSEUEQSLPFICKN-ZFQYHYQMSA-N
MW1005.74 g/mol
LogP9.44
Rot. Bonds19

About tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 159225206) has the molecular formula C39H55Cl2IN10O9 and a molecular weight of 1005.74 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID159225206
Molecular FormulaC39H55Cl2IN10O9
Molecular Weight1005.74 g/mol
Exact Mass1004.26
IUPAC Nametert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)CCl.COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(N=[N+]=[N-])c1.ClCI
InChIInChI=1S/C19H26ClN5O4.C19H27N5O5.CH2ClI/c1-19(2,3)29-18(28)22-10-5-4-9-15(16(26)12-20)23-17(27)13-7-6-8-14(11-13)24-25-21;1-19(2,3)29-18(27)21-11-6-5-10-15(17(26)28-4)22-16(25)13-8-7-9-14(12-13)23-24-20;2-1-3/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,22,28)(H,23,27);7-9,12,15H,5-6,10-11H2,1-4H3,(H,21,27)(H,22,25);1H2/t2*15-;/m00./s1
InChIKeyKSEUEQSLPFICKN-ZFQYHYQMSA-N
XLogP9.44
TPSA275.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.74
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 174867206
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate
CID 131746940
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953
tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine
CID 161278293
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]-3-(3-fluoropropoxy)benzamide;methane;methyl (2S)-2-[[3-(3-fluoropropoxy)benzoyl]amino]heptanoate
CID 159497647
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium
CID 159225557
chloro(iodo)methane;N-[(3S)-1-chloro-2-oxooctan-3-yl]pyridine-3-carboxamide;methane;methyl (2S)-2-(pyridine-3-carbonylamino)heptanoate
CID 160752070
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 159225206) is tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)CCl.COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c1cccc(N=[N+]=[N-])c1.ClCI.
What is the InChIKey of tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is KSEUEQSLPFICKN-ZFQYHYQMSA-N. The full InChI is InChI=1S/C19H26ClN5O4.C19H27N5O5.CH2ClI/c1-19(2,3)29-18(28)22-10-5-4-9-15(16(26)12-20)23-17(27)13-7-6-8-14(11-13)24-25-21;1-19(2,3)29-18(27)21-11-6-5-10-15(17(26)28-4)22-16(25)13-8-7-9-14(12-13)23-24-20;2-1-3/h6-8,11,15H,4-5,9-10,12H2,1-3H3,(H,22,28)(H,23,27);7-9,12,15H,5-6,10-11H2,1-4H3,(H,21,27)(H,22,25);1H2/t2*15-;/m00./s1.
What are the key properties of tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 1005.74 g/mol, XLogP of 9.44, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 159225206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).