tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate

C25H39N9O8 — CID 142254488

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[N+](=O)[O-])C(=O)C(C(N)=O)c1ccc(N)cc1
InChIInChI=1S/C25H39N9O8/c1-13(19(35)18(20(27)36)15-8-10-16(26)11-9-15)31-21(37)17(7-6-12-30-23(28)29)33(34(40)41)22(38)14(2)32-24(39)42-25(3,4)5/h8-11,13-14,17-18H,6-7,12,26H2,1-5H3,(H2,27,36)(H,31,37)(H,32,39)(H4,28,29,30)/t13-,14-,17-,18?/m0/s1
InChIKeyNIBOVNXWEHMBSX-RDAOOHMSSA-N
MW593.64 g/mol
LogP-0.73
Rot. Bonds14

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate (PubChem CID 142254488) has the molecular formula C25H39N9O8 and a molecular weight of 593.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
PubChem CID142254488
Molecular FormulaC25H39N9O8
Molecular Weight593.64 g/mol
Exact Mass593.29
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[N+](=O)[O-])C(=O)C(C(N)=O)c1ccc(N)cc1
InChIInChI=1S/C25H39N9O8/c1-13(19(35)18(20(27)36)15-8-10-16(26)11-9-15)31-21(37)17(7-6-12-30-23(28)29)33(34(40)41)22(38)14(2)32-24(39)42-25(3,4)5/h8-11,13-14,17-18H,6-7,12,26H2,1-5H3,(H2,27,36)(H,31,37)(H,32,39)(H4,28,29,30)/t13-,14-,17-,18?/m0/s1
InChIKeyNIBOVNXWEHMBSX-RDAOOHMSSA-N
XLogP-0.73
TPSA281.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.64
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate
CID 54491190
5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoic acid
CID 22637118
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
tert-butyl N-[(2S)-1-[butyl(methyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-nitrocarbamate
CID 86733912
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
tert-butyl N-[(2S)-1-(2-amino-5-nitrophenyl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 70467540
2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-nitroamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70585023
[(1R)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]-nitroamino]pentanoyl]amino]ethyl]phosphonic acid
CID 54545009
3-[benzyl-[2-[[5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl)amino]butanoic acid
CID 174675017
methyl 5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-phenylmethoxypentan-2-yl]-nitroamino]-4-methyl-5-oxopentanoate
CID 22804618
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate (CID 142254488) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)[C@H](CCCN=C(N)N)N(C(=O)[C@H](C)NC(=O)OC(C)(C)C)[N+](=O)[O-])C(=O)C(C(N)=O)c1ccc(N)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NIBOVNXWEHMBSX-RDAOOHMSSA-N. The full InChI is InChI=1S/C25H39N9O8/c1-13(19(35)18(20(27)36)15-8-10-16(26)11-9-15)31-21(37)17(7-6-12-30-23(28)29)33(34(40)41)22(38)14(2)32-24(39)42-25(3,4)5/h8-11,13-14,17-18H,6-7,12,26H2,1-5H3,(H2,27,36)(H,31,37)(H,32,39)(H4,28,29,30)/t13-,14-,17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 593.64 g/mol, XLogP of -0.73, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-4-(4-aminophenyl)-3,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-nitroamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142254488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).