[(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate

C20H42N6O5 — CID 513307

IUPAC[(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate
SMILESNCCCCCNCC(=O)N(CCCCN)CC(=O)N[C@@H](CCCCN)COC(=O)O
InChIInChI=1S/C20H42N6O5/c21-9-3-1-6-12-24-14-19(28)26(13-7-5-11-23)15-18(27)25-17(8-2-4-10-22)16-31-20(29)30/h17,24H,1-16,21-23H2,(H,25,27)(H,29,30)/t17-/m0/s1
InChIKeyXPQMDTRAHHZRGW-KRWDZBQOSA-N
MW446.59 g/mol
LogP-0.42
Rot. Bonds20

About [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate

[(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate (PubChem CID 513307) has the molecular formula C20H42N6O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate
PubChem CID513307
Molecular FormulaC20H42N6O5
Molecular Weight446.59 g/mol
Exact Mass446.32
IUPAC Name[(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate
SMILESNCCCCCNCC(=O)N(CCCCN)CC(=O)N[C@@H](CCCCN)COC(=O)O
InChIInChI=1S/C20H42N6O5/c21-9-3-1-6-12-24-14-19(28)26(13-7-5-11-23)15-18(27)25-17(8-2-4-10-22)16-31-20(29)30/h17,24H,1-16,21-23H2,(H,25,27)(H,29,30)/t17-/m0/s1
InChIKeyXPQMDTRAHHZRGW-KRWDZBQOSA-N
XLogP-0.42
TPSA186.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 5-0.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-6-amino-2-[[2-[[2-(4-aminobutylamino)acetyl]-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513327
[(2R)-6-amino-2-[[2-[5-aminopentyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513361
[(2S)-6-amino-2-[[2-[[2-(4-aminobutylamino)acetyl]-(5-aminopentyl)amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513318
[6-amino-2-[[2-[7-aminoheptyl-[2-(7-aminoheptylamino)acetyl]amino]acetyl]amino]hexyl] carbamate
CID 22095007
[(2S)-6-amino-2-[[2-[4-aminobutyl-[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513306
[(2R)-6-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentoxy]carbonyl-(7-aminoheptyl)amino]acetyl]amino]hexyl] hydrogen carbonate
CID 513373
2-[[2-[[2-(4-aminobutylamino)acetyl]-(5-aminopentyl)amino]acetyl]amino]ethyl carbamate
CID 142056474
(2,5-diamino-5-oxopentyl) N-(4-aminobutyl)-N-[2-[(6-amino-1-carbamoyloxyhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 22094998
[(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513339
[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexoxy]carbonylamino]hexoxy]carbonylamino]hexyl] hydrogen carbonate
CID 513294
2-(6-aminohexylamino)-N-[2-[[2-[6-aminohexyl-[2-[[2-[[2-[6-aminohexyl-[2-[[2-[[2-[6-aminohexyl-[2-[[2-[(2-amino-2-oxoethyl)-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-benzylamino]-2-oxoethyl]amino]-2-oxoethyl]-benzylamino]-2-oxoethyl]-N-benzylacetamide
CID 127050608
2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[(2-amino-2-oxoethyl)-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]amino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 127051002

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate?
The IUPAC name of [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate (CID 513307) is [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate.
What is the SMILES notation for [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate?
The canonical SMILES for [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate is NCCCCCNCC(=O)N(CCCCN)CC(=O)N[C@@H](CCCCN)COC(=O)O.
What is the InChIKey of [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate?
The InChIKey is XPQMDTRAHHZRGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H42N6O5/c21-9-3-1-6-12-24-14-19(28)26(13-7-5-11-23)15-18(27)25-17(8-2-4-10-22)16-31-20(29)30/h17,24H,1-16,21-23H2,(H,25,27)(H,29,30)/t17-/m0/s1.
What are the key properties of [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate?
[(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate has a molecular weight of 446.59 g/mol, XLogP of -0.42, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-2-[[2-[4-aminobutyl-[2-(5-aminopentylamino)acetyl]amino]acetyl]amino]hexyl] hydrogen carbonate is sourced from PubChem (CID 513307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).