benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate

C45H73N7O12 — CID 158814044

IUPACbenzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOCCNC(=O)C(CCC(N)=O)NCCCc1ccccc1.NCCOCCOCCNC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H43N3O6.C19H30N4O6/c1-26(2,3)35-24(31)12-8-17-33-19-20-34-18-16-29-25(32)22(13-14-23(27)30)28-15-7-11-21-9-5-4-6-10-21;20-8-10-27-12-13-28-11-9-22-18(25)16(6-7-17(21)24)23-19(26)29-14-15-4-2-1-3-5-15/h4-6,9-10,22,28H,7-8,11-20H2,1-3H3,(H2,27,30)(H,29,32);1-5,16H,6-14,20H2,(H2,21,24)(H,22,25)(H,23,26)
InChIKeyIVAUUYJYIRVXEZ-UHFFFAOYSA-N
MW904.12 g/mol
LogP1.77
Rot. Bonds34

About benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate

benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate (PubChem CID 158814044) has the molecular formula C45H73N7O12 and a molecular weight of 904.12 g/mol. Its IUPAC name is benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Namebenzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate
PubChem CID158814044
Molecular FormulaC45H73N7O12
Molecular Weight904.12 g/mol
Exact Mass903.53
IUPAC Namebenzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate
SMILESCC(C)(C)OC(=O)CCCOCCOCCNC(=O)C(CCC(N)=O)NCCCc1ccccc1.NCCOCCOCCNC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H43N3O6.C19H30N4O6/c1-26(2,3)35-24(31)12-8-17-33-19-20-34-18-16-29-25(32)22(13-14-23(27)30)28-15-7-11-21-9-5-4-6-10-21;20-8-10-27-12-13-28-11-9-22-18(25)16(6-7-17(21)24)23-19(26)29-14-15-4-2-1-3-5-15/h4-6,9-10,22,28H,7-8,11-20H2,1-3H3,(H2,27,30)(H,29,32);1-5,16H,6-14,20H2,(H2,21,24)(H,22,25)(H,23,26)
InChIKeyIVAUUYJYIRVXEZ-UHFFFAOYSA-N
XLogP1.77
TPSA283.98 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.12
LogP ≤ 51.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171762661
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
benzyl (2S)-3-methyl-2-[[(2R)-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 178180177
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane
CID 145199356
methyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 129175426
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate?
The IUPAC name of benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate (CID 158814044) is benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate.
What is the SMILES notation for benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate?
The canonical SMILES for benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate is CC(C)(C)OC(=O)CCCOCCOCCNC(=O)C(CCC(N)=O)NCCCc1ccccc1.NCCOCCOCCNC(=O)C(CCC(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate?
The InChIKey is IVAUUYJYIRVXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O6.C19H30N4O6/c1-26(2,3)35-24(31)12-8-17-33-19-20-34-18-16-29-25(32)22(13-14-23(27)30)28-15-7-11-21-9-5-4-6-10-21;20-8-10-27-12-13-28-11-9-22-18(25)16(6-7-17(21)24)23-19(26)29-14-15-4-2-1-3-5-15/h4-6,9-10,22,28H,7-8,11-20H2,1-3H3,(H2,27,30)(H,29,32);1-5,16H,6-14,20H2,(H2,21,24)(H,22,25)(H,23,26).
What are the key properties of benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate?
benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate has a molecular weight of 904.12 g/mol, XLogP of 1.77, 34 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-amino-1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamate;tert-butyl 4-[2-[2-[[5-amino-5-oxo-2-(3-phenylpropylamino)pentanoyl]amino]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 158814044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).