tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate

C22H43N5O5 — CID 126625258

IUPACtert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate
SMILESCCCCC(N)C(=O)NC(C=O)CCCNC(=O)C(N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H43N5O5/c1-5-6-11-18(24)20(30)27-16(15-28)10-9-14-25-19(29)17(23)12-7-8-13-26-21(31)32-22(2,3)4/h15-18H,5-14,23-24H2,1-4H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyPEMGCDPSMXCPME-UHFFFAOYSA-N
MW457.62 g/mol
LogP1.11
Rot. Bonds16

About tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate (PubChem CID 126625258) has the molecular formula C22H43N5O5 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate
PubChem CID126625258
Molecular FormulaC22H43N5O5
Molecular Weight457.62 g/mol
Exact Mass457.33
IUPAC Nametert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate
SMILESCCCCC(N)C(=O)NC(C=O)CCCNC(=O)C(N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H43N5O5/c1-5-6-11-18(24)20(30)27-16(15-28)10-9-14-25-19(29)17(23)12-7-8-13-26-21(31)32-22(2,3)4/h15-18H,5-14,23-24H2,1-4H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyPEMGCDPSMXCPME-UHFFFAOYSA-N
XLogP1.11
TPSA165.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-tert-butyl 1-oxohexan-2-ylcarbamate
CID 10420833
((R)-1-Formyl-pentyl)-carbamic acid tert-butyl ester
CID 22884155
((S)-1-{[(1-Formyl-4-guanidino-butylcarbamoyl)-methyl]-carbamoyl}-4-guanidino-butyl)-carbamic acid tert-butyl ester
CID 53800364
((S)-5-Amino-1-{[(1-formyl-4-guanidino-butylcarbamoyl)-methyl]-carbamoyl}-pentyl)-carbamic acid tert-butyl ester
CID 54555233
{(S)-1-[1-(1-Formyl-4-guanidino-butylcarbamoyl)-1-methyl-ethylcarbamoyl]-4-guanidino-butyl}-carbamic acid tert-butyl ester
CID 73347180
[(S)-1-Formyl-5-(2,2,2-trifluoro-acetylamino)-pentyl]-carbamic acid tert-butyl ester
CID 44326484
((S)-5-tert-Butoxycarbonylamino-6-oxo-hexyl)-carbamic acid methyl ester
CID 44326971
Boc-Val-Ala-Leu-al
CID 44386813
{(S)-1-[(R)-1-(1-Formyl-4-guanidino-butylcarbamoyl)-ethylcarbamoyl]-4-guanidino-butyl}-carbamic acid tert-butyl ester
CID 73350270
((S)-4-Acetimidoylamino-1-{[(1-formyl-4-guanidino-butylcarbamoyl)-methyl]-carbamoyl}-butyl)-carbamic acid tert-butyl ester
CID 73354766
{(S)-1-[1-(1-Formyl-4-guanidino-butylcarbamoyl)-ethylcarbamoyl]-4-guanidino-butyl}-carbamic acid tert-butyl ester
CID 73356296
N-[2-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamic acid tert-butyl ester
CID 6610324

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate (CID 126625258) is tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate is CCCCC(N)C(=O)NC(C=O)CCCNC(=O)C(N)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate?
The InChIKey is PEMGCDPSMXCPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O5/c1-5-6-11-18(24)20(30)27-16(15-28)10-9-14-25-19(29)17(23)12-7-8-13-26-21(31)32-22(2,3)4/h15-18H,5-14,23-24H2,1-4H3,(H,25,29)(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate has a molecular weight of 457.62 g/mol, XLogP of 1.11, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-6-[[4-(2-aminohexanoylamino)-5-oxopentyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 126625258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).