tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C27H53N3O5 — CID 11167950

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C27H53N3O5/c1-11-12-13-14-15-21(31)20(16-17(2)3)28-24(32)22(18(4)5)29-25(33)23(19(6)7)30-26(34)35-27(8,9)10/h17-23,31H,11-16H2,1-10H3,(H,28,32)(H,29,33)(H,30,34)/t20-,21?,22-,23-/m0/s1
InChIKeyKTUDWPVXFIWEPN-XBBFSJMHSA-N
MW499.74 g/mol
LogP4.54
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 11167950) has the molecular formula C27H53N3O5 and a molecular weight of 499.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID11167950
Molecular FormulaC27H53N3O5
Molecular Weight499.74 g/mol
Exact Mass499.40
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C27H53N3O5/c1-11-12-13-14-15-21(31)20(16-17(2)3)28-24(32)22(18(4)5)29-25(33)23(19(6)7)30-26(34)35-27(8,9)10/h17-23,31H,11-16H2,1-10H3,(H,28,32)(H,29,33)(H,30,34)/t20-,21?,22-,23-/m0/s1
InChIKeyKTUDWPVXFIWEPN-XBBFSJMHSA-N
XLogP4.54
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.74
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 11167950) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KTUDWPVXFIWEPN-XBBFSJMHSA-N. The full InChI is InChI=1S/C27H53N3O5/c1-11-12-13-14-15-21(31)20(16-17(2)3)28-24(32)22(18(4)5)29-25(33)23(19(6)7)30-26(34)35-27(8,9)10/h17-23,31H,11-16H2,1-10H3,(H,28,32)(H,29,33)(H,30,34)/t20-,21?,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 499.74 g/mol, XLogP of 4.54, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-5-hydroxy-2-methylundecan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11167950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).