tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H49N9O8 — CID 3446592

IUPACtert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H49N9O8/c1-17(2)15-22(37-27(43)24(18(3)4)38-29(44)47-30(5,6)7)25(41)34-16-23(40)36-21(9-8-14-33-28(31)32)26(42)35-19-10-12-20(13-11-19)39(45)46/h10-13,17-18,21-22,24H,8-9,14-16H2,1-7H3,(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H,38,44)(H4,31,32,33)
InChIKeyCGGHMGOAVQFUNZ-UHFFFAOYSA-N
MW663.78 g/mol
LogP1.27
Rot. Bonds17

About tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 3446592) has the molecular formula C30H49N9O8 and a molecular weight of 663.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID3446592
Molecular FormulaC30H49N9O8
Molecular Weight663.78 g/mol
Exact Mass663.37
IUPAC Nametert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H49N9O8/c1-17(2)15-22(37-27(43)24(18(3)4)38-29(44)47-30(5,6)7)25(41)34-16-23(40)36-21(9-8-14-33-28(31)32)26(42)35-19-10-12-20(13-11-19)39(45)46/h10-13,17-18,21-22,24H,8-9,14-16H2,1-7H3,(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H,38,44)(H4,31,32,33)
InChIKeyCGGHMGOAVQFUNZ-UHFFFAOYSA-N
XLogP1.27
TPSA262.27 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 51.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide
CID 91884887
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-(ethylsulfonylamino)pentanoyl]amino]acetyl]amino]-N-(4-nitrophenyl)pentanamide
CID 67923311
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
(4S)-4-amino-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 14853363
(3S)-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 131721100
5-[[2-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoic acid
CID 3675709
bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate
CID 155391183
(4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate
CID 98276927
2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 71334063
tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 70467540
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]pentanoic acid
CID 175787528
tert-butyl N-[(2S)-5-amino-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-2-oxo(1,2-13C2)ethyl](15N)amino]-1,5-dioxopentan-2-yl]carbamate
CID 169434929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 3446592) is tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CGGHMGOAVQFUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N9O8/c1-17(2)15-22(37-27(43)24(18(3)4)38-29(44)47-30(5,6)7)25(41)34-16-23(40)36-21(9-8-14-33-28(31)32)26(42)35-19-10-12-20(13-11-19)39(45)46/h10-13,17-18,21-22,24H,8-9,14-16H2,1-7H3,(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H,38,44)(H4,31,32,33).
What are the key properties of tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 663.78 g/mol, XLogP of 1.27, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[[2-[[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 3446592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).