[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C24H47N5O5 — CID 135364247

IUPAC[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESCCCCCCCCCCCCNC(=O)[C@@H](N)CCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H47N5O5/c1-5-6-7-8-9-10-11-12-13-14-17-26-20(30)19(25)16-15-18-27-21(28-22(31)32)29-23(33)34-24(2,3)4/h19H,5-18,25H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,29,33)/t19-/m0/s1
InChIKeyRTGVRWAFENAAHT-IBGZPJMESA-N
MW485.67 g/mol
LogP4.28
Rot. Bonds16

About [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 135364247) has the molecular formula C24H47N5O5 and a molecular weight of 485.67 g/mol. Its IUPAC name is [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
PubChem CID135364247
Molecular FormulaC24H47N5O5
Molecular Weight485.67 g/mol
Exact Mass485.36
IUPAC Name[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESCCCCCCCCCCCCNC(=O)[C@@H](N)CCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H47N5O5/c1-5-6-7-8-9-10-11-12-13-14-17-26-20(30)19(25)16-15-18-27-21(28-22(31)32)29-23(33)34-24(2,3)4/h19H,5-18,25H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,29,33)/t19-/m0/s1
InChIKeyRTGVRWAFENAAHT-IBGZPJMESA-N
XLogP4.28
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.28
H-Bond Donors ≤ 55
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-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate
CID 160746764
[N'-[5-(dodecylamino)-5-oxo-4-(2-oxooctanoylamino)pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 135363882
ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-oxoacetate
CID 10813761
tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158533463
9H-fluoren-9-ylmethyl N-[(2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-(dodecylamino)-1-oxopentan-2-yl]carbamate
CID 135364174
2-amino-N-hexylhexanamide
CID 60852762
tert-butyl N-[N'-[5-amino-6-(dimethylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137464968
4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexylamino]-2-hydroxy-4-oxobutanoic acid
CID 10576480
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361

Frequently Asked Questions

What is the IUPAC name of [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 135364247) is [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CCCCCCCCCCCCNC(=O)[C@@H](N)CCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The InChIKey is RTGVRWAFENAAHT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H47N5O5/c1-5-6-7-8-9-10-11-12-13-14-17-26-20(30)19(25)16-15-18-27-21(28-22(31)32)29-23(33)34-24(2,3)4/h19H,5-18,25H2,1-4H3,(H,26,30)(H,31,32)(H2,27,28,29,33)/t19-/m0/s1.
What are the key properties of [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 485.67 g/mol, XLogP of 4.28, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 135364247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).