tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate

C26H43N5O5 — CID 57246463

IUPACtert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate
SMILESCCC[C@](NC(=O)CCCCCc1ccccc1)(C(=O)N=C(N)N)[C@H](CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N5O5/c1-5-16-26(22(34)30-23(27)28,20(18-32)17-29-24(35)36-25(2,3)4)31-21(33)15-11-7-10-14-19-12-8-6-9-13-19/h6,8-9,12-13,20,32H,5,7,10-11,14-18H2,1-4H3,(H,29,35)(H,31,33)(H4,27,28,30,34)/t20-,26+/m0/s1
InChIKeyHKWHTZZWULJNSG-RXFWQSSRSA-N
MW505.66 g/mol
LogP2.38
Rot. Bonds14

About tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate

tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate (PubChem CID 57246463) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate
PubChem CID57246463
Molecular FormulaC26H43N5O5
Molecular Weight505.66 g/mol
Exact Mass505.33
IUPAC Nametert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate
SMILESCCC[C@](NC(=O)CCCCCc1ccccc1)(C(=O)N=C(N)N)[C@H](CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N5O5/c1-5-16-26(22(34)30-23(27)28,20(18-32)17-29-24(35)36-25(2,3)4)31-21(33)15-11-7-10-14-19-12-8-6-9-13-19/h6,8-9,12-13,20,32H,5,7,10-11,14-18H2,1-4H3,(H,29,35)(H,31,33)(H4,27,28,30,34)/t20-,26+/m0/s1
InChIKeyHKWHTZZWULJNSG-RXFWQSSRSA-N
XLogP2.38
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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,4R)-5-amino-4-benzyl-2-hydroxy-3-methyl-5-oxo-4-(6-phenylhexanoylamino)pentyl]carbamate
CID 70047472
2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
CID 67480768
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
tert-butyl N-(5-phenylpentoxy)carbamate
CID 11536449
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate
CID 158606646
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
N-ethyl-6-phenylhexanamide
CID 70953257
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate (CID 57246463) is tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate is CCC[C@](NC(=O)CCCCCc1ccccc1)(C(=O)N=C(N)N)[C@H](CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate?
The InChIKey is HKWHTZZWULJNSG-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-5-16-26(22(34)30-23(27)28,20(18-32)17-29-24(35)36-25(2,3)4)31-21(33)15-11-7-10-14-19-12-8-6-9-13-19/h6,8-9,12-13,20,32H,5,7,10-11,14-18H2,1-4H3,(H,29,35)(H,31,33)(H4,27,28,30,34)/t20-,26+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate?
tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate has a molecular weight of 505.66 g/mol, XLogP of 2.38, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-(diaminomethylidenecarbamoyl)-2-(hydroxymethyl)-3-(6-phenylhexanoylamino)hexyl]carbamate is sourced from PubChem (CID 57246463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).