tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate

C20H39N5O5 — CID 10432795

IUPACtert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate
SMILES[H]/N=C(\N)CCNC(=O)C[C@@H](C[C@@H](O)CNC(=O)CCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H39N5O5/c1-5-6-7-8-17(27)24-13-15(26)11-14(25-19(29)30-20(2,3)4)12-18(28)23-10-9-16(21)22/h14-15,26H,5-13H2,1-4H3,(H3,21,22)(H,23,28)(H,24,27)(H,25,29)/t14-,15-/m1/s1
InChIKeyPBFRTQBMGLIKLS-HUUCEWRRSA-N
MW429.56 g/mol
LogP1.16
Rot. Bonds14

About tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate (PubChem CID 10432795) has the molecular formula C20H39N5O5 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate
PubChem CID10432795
Molecular FormulaC20H39N5O5
Molecular Weight429.56 g/mol
Exact Mass429.30
IUPAC Nametert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate
SMILES[H]/N=C(\N)CCNC(=O)C[C@@H](C[C@@H](O)CNC(=O)CCCCC)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H39N5O5/c1-5-6-7-8-17(27)24-13-15(26)11-14(25-19(29)30-20(2,3)4)12-18(28)23-10-9-16(21)22/h14-15,26H,5-13H2,1-4H3,(H3,21,22)(H,23,28)(H,24,27)(H,25,29)/t14-,15-/m1/s1
InChIKeyPBFRTQBMGLIKLS-HUUCEWRRSA-N
XLogP1.16
TPSA166.63 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate
CID 10341184
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
CID 175560019
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
(2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide
CID 10437957
tert-butyl 3-(hexanoylamino)propanoate
CID 23084068
acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
CID 167720461
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride
CID 6448060
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
4-(decanoylamino)-3-hydroxybutanoic acid
CID 23163718
tert-butyl N-[(2S)-4-amino-2-hydroxy-4-oxobutyl]carbamate
CID 130640432
tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate (CID 10432795) is tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate is [H]/N=C(\N)CCNC(=O)C[C@@H](C[C@@H](O)CNC(=O)CCCCC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate?
The InChIKey is PBFRTQBMGLIKLS-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H39N5O5/c1-5-6-7-8-17(27)24-13-15(26)11-14(25-19(29)30-20(2,3)4)12-18(28)23-10-9-16(21)22/h14-15,26H,5-13H2,1-4H3,(H3,21,22)(H,23,28)(H,24,27)(H,25,29)/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 1.16, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 10432795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).