(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide

C41H57N13O9 — CID 127041428

IUPAC(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C41H57N13O9/c1-22(2)32(42)37(58)45-17-7-6-12-30(50-38(59)33(43)23(3)55)40(61)52-19-9-14-31(52)36(57)49-29(13-8-18-46-41(44)51-54(62)63)35(56)47-25-15-16-28-24(20-25)21-53-34(48-28)26-10-4-5-11-27(26)39(53)60/h4-5,10-11,15-16,20,22-23,29-33,55H,6-9,12-14,17-19,21,42-43H2,1-3H3,(H,45,58)(H,47,56)(H,49,57)(H,50,59)(H3,44,46,51)/t23-,29+,30+,31+,32+,33+/m1/s1
InChIKeyKLONEJADKVVIOA-VWGYHWLBSA-N
MW875.99 g/mol
LogP-0.51
Rot. Bonds20

About (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 127041428) has the molecular formula C41H57N13O9 and a molecular weight of 875.99 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide
PubChem CID127041428
Molecular FormulaC41H57N13O9
Molecular Weight875.99 g/mol
Exact Mass875.44
IUPAC Name(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C41H57N13O9/c1-22(2)32(42)37(58)45-17-7-6-12-30(50-38(59)33(43)23(3)55)40(61)52-19-9-14-31(52)36(57)49-29(13-8-18-46-41(44)51-54(62)63)35(56)47-25-15-16-28-24(20-25)21-53-34(48-28)26-10-4-5-11-27(26)39(53)60/h4-5,10-11,15-16,20,22-23,29-33,55H,6-9,12-14,17-19,21,42-43H2,1-3H3,(H,45,58)(H,47,56)(H,49,57)(H,50,59)(H3,44,46,51)/t23-,29+,30+,31+,32+,33+/m1/s1
InChIKeyKLONEJADKVVIOA-VWGYHWLBSA-N
XLogP-0.51
TPSA335.20 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.99
LogP ≤ 5-0.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid
CID 10605217
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-(3-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 102475418
(2S)-1-[6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide
CID 140872323
1-[1-[2-[(2-amino-3-methylbutanoyl)amino]heptanoyl]pyrrolidine-2-carbonyl]-N-[6-[[(E)-N'-nitrocarbamimidoyl]amino]-2-oxo-1-phenylhexan-3-yl]pyrrolidine-2-carboxamide
CID 172955045
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate
CID 131710597
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15021807
1-(2-amino-3-phenylpropanoyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]piperidine-2-carboxamide
CID 134692536
benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 15017842
(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15060326
1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 21053973
(2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 131710598
phenyl (5R)-5-amino-2-(aminomethyl)-6-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexanoate
CID 22862332

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide (CID 127041428) is (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is KLONEJADKVVIOA-VWGYHWLBSA-N. The full InChI is InChI=1S/C41H57N13O9/c1-22(2)32(42)37(58)45-17-7-6-12-30(50-38(59)33(43)23(3)55)40(61)52-19-9-14-31(52)36(57)49-29(13-8-18-46-41(44)51-54(62)63)35(56)47-25-15-16-28-24(20-25)21-53-34(48-28)26-10-4-5-11-27(26)39(53)60/h4-5,10-11,15-16,20,22-23,29-33,55H,6-9,12-14,17-19,21,42-43H2,1-3H3,(H,45,58)(H,47,56)(H,49,57)(H,50,59)(H3,44,46,51)/t23-,29+,30+,31+,32+,33+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 875.99 g/mol, XLogP of -0.51, 20 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]pentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 127041428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).