methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate

C37H51ClN10O5 — CID 169109707

IUPACmethyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(C)C
InChIInChI=1S/C37H51ClN10O5/c1-22(2)29(34(50)44-27(36(52)53-3)9-4-6-20-39)45-28(49)19-14-24-12-17-26(18-13-24)25-15-10-23(11-16-25)8-5-7-21-43-37(42)48-35(51)30-32(40)47-33(41)31(38)46-30/h10-13,15-18,22,27,29H,4-9,14,19-21,39H2,1-3H3,(H,44,50)(H,45,49)(H4,40,41,47)(H3,42,43,48,51)/t27-,29-/m0/s1
InChIKeyDEZBKIPLROCAAI-YTMVLYRLSA-N
MW751.33 g/mol
LogP2.89
Rot. Bonds19

About methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate

methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate (PubChem CID 169109707) has the molecular formula C37H51ClN10O5 and a molecular weight of 751.33 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate
PubChem CID169109707
Molecular FormulaC37H51ClN10O5
Molecular Weight751.33 g/mol
Exact Mass750.37
IUPAC Namemethyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(C)C
InChIInChI=1S/C37H51ClN10O5/c1-22(2)29(34(50)44-27(36(52)53-3)9-4-6-20-39)45-28(49)19-14-24-12-17-26(18-13-24)25-15-10-23(11-16-25)8-5-7-21-43-37(42)48-35(51)30-32(40)47-33(41)31(38)46-30/h10-13,15-18,22,27,29H,4-9,14,19-21,39H2,1-3H3,(H,44,50)(H,45,49)(H4,40,41,47)(H3,42,43,48,51)/t27-,29-/m0/s1
InChIKeyDEZBKIPLROCAAI-YTMVLYRLSA-N
XLogP2.89
TPSA255.82 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.33
LogP ≤ 52.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate with MolForge

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Related Compounds

methyl (2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoate
CID 169109723
(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 169109628
(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 176509273
(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-6-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoic acid
CID 169109825
methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
CID 90896775
tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate
CID 169109725
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
3,5-diamino-6-chloro-N-[N'-[4-[4-[4-[3-[[(3S)-7-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-oxoheptan-3-yl]amino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 176509288
(2R)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-piperidin-4-ylpropanoic acid
CID 169109956
methyl (2S)-6-amino-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoyl-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]amino]hexanoate
CID 169109627
3,5-diamino-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
CID 11690136
3,5-diamino-N-[N'-[4-[4-(3-aminopropanoylamino)phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 10072318

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate (CID 169109707) is methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate is COC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)C(C)C.
What is the InChIKey of methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate?
The InChIKey is DEZBKIPLROCAAI-YTMVLYRLSA-N. The full InChI is InChI=1S/C37H51ClN10O5/c1-22(2)29(34(50)44-27(36(52)53-3)9-4-6-20-39)45-28(49)19-14-24-12-17-26(18-13-24)25-15-10-23(11-16-25)8-5-7-21-43-37(42)48-35(51)30-32(40)47-33(41)31(38)46-30/h10-13,15-18,22,27,29H,4-9,14,19-21,39H2,1-3H3,(H,44,50)(H,45,49)(H4,40,41,47)(H3,42,43,48,51)/t27-,29-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate has a molecular weight of 751.33 g/mol, XLogP of 2.89, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(2S)-2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]-3-methylbutanoyl]amino]hexanoate is sourced from PubChem (CID 169109707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).