[(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate

C24H34N6O9 — CID 162212714

IUPAC[(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate
SMILESC/C(N)=N\CCCC(C=O)NC(=O)CNC(=O)[C@@H](COC(=O)O)NC(=O)OCCCc1cccc(C(N)=O)c1
InChIInChI=1S/C24H34N6O9/c1-15(25)27-9-3-8-18(13-31)29-20(32)12-28-22(34)19(14-39-24(36)37)30-23(35)38-10-4-6-16-5-2-7-17(11-16)21(26)33/h2,5,7,11,13,18-19H,3-4,6,8-10,12,14H2,1H3,(H2,25,27)(H2,26,33)(H,28,34)(H,29,32)(H,30,35)(H,36,37)/t18?,19-/m1/s1
InChIKeyZTBHXUUXQIPBCM-MUMRKEEXSA-N
MW550.57 g/mol
LogP-0.54
Rot. Bonds17

About [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate

[(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate (PubChem CID 162212714) has the molecular formula C24H34N6O9 and a molecular weight of 550.57 g/mol. Its IUPAC name is [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate
PubChem CID162212714
Molecular FormulaC24H34N6O9
Molecular Weight550.57 g/mol
Exact Mass550.24
IUPAC Name[(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate
SMILESC/C(N)=N\CCCC(C=O)NC(=O)CNC(=O)[C@@H](COC(=O)O)NC(=O)OCCCc1cccc(C(N)=O)c1
InChIInChI=1S/C24H34N6O9/c1-15(25)27-9-3-8-18(13-31)29-20(32)12-28-22(34)19(14-39-24(36)37)30-23(35)38-10-4-6-16-5-2-7-17(11-16)21(26)33/h2,5,7,11,13,18-19H,3-4,6,8-10,12,14H2,1H3,(H2,25,27)(H2,26,33)(H,28,34)(H,29,32)(H,30,35)(H,36,37)/t18?,19-/m1/s1
InChIKeyZTBHXUUXQIPBCM-MUMRKEEXSA-N
XLogP-0.54
TPSA241.60 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-6-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 59958587
4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 10196322
12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide
CID 142019154
methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
CID 10196750
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
CID 91012140
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 175756146
methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
CID 146816696
benzyl N-[N'-[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11136225
2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18241462
(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 54350581

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate?
The IUPAC name of [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate (CID 162212714) is [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate.
What is the SMILES notation for [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate?
The canonical SMILES for [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate is C/C(N)=N\CCCC(C=O)NC(=O)CNC(=O)[C@@H](COC(=O)O)NC(=O)OCCCc1cccc(C(N)=O)c1.
What is the InChIKey of [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate?
The InChIKey is ZTBHXUUXQIPBCM-MUMRKEEXSA-N. The full InChI is InChI=1S/C24H34N6O9/c1-15(25)27-9-3-8-18(13-31)29-20(32)12-28-22(34)19(14-39-24(36)37)30-23(35)38-10-4-6-16-5-2-7-17(11-16)21(26)33/h2,5,7,11,13,18-19H,3-4,6,8-10,12,14H2,1H3,(H2,25,27)(H2,26,33)(H,28,34)(H,29,32)(H,30,35)(H,36,37)/t18?,19-/m1/s1.
What are the key properties of [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate?
[(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate has a molecular weight of 550.57 g/mol, XLogP of -0.54, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[2-[[5-(1-aminoethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-[3-(3-carbamoylphenyl)propoxycarbonylamino]-3-oxopropyl] hydrogen carbonate is sourced from PubChem (CID 162212714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).