tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H61N5O6 — CID 118725170

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[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/C32H61N5O6/c1-18(2)14-15-33-28(39)23(10)34-25(38)17-22(9)24(16-19(3)4)35-29(40)26(20(5)6)36-30(41)27(21(7)8)37-31(42)43-32(11,12)13/h18-24,26-27H,14-17H2,1-13H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)(H,37,42)/t22-,23-,24-,26-,27-/m0/s1
InChIKeyXHAGYXYLFCHAMX-SNQOQQGOSA-N
MW611.87 g/mol
LogP3.90
Rot. Bonds17

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118725170) has the molecular formula C32H61N5O6 and a molecular weight of 611.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-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-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID118725170
Molecular FormulaC32H61N5O6
Molecular Weight611.87 g/mol
Exact Mass611.46
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[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/C32H61N5O6/c1-18(2)14-15-33-28(39)23(10)34-25(38)17-22(9)24(16-19(3)4)35-29(40)26(20(5)6)36-30(41)27(21(7)8)37-31(42)43-32(11,12)13/h18-24,26-27H,14-17H2,1-13H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)(H,37,42)/t22-,23-,24-,26-,27-/m0/s1
InChIKeyXHAGYXYLFCHAMX-SNQOQQGOSA-N
XLogP3.90
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.87
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(1S)-1-carbamoylpentyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}(cyclohexyl)methyl]carbamate
CID 6481511
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-cyclohexylethyl]carbamate
CID 11695261
2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}(cyclohexyl)methyl]carbamate
CID 6481510
10-Hydroxycarbamoyl-9-isobutyl-6-methylcarbamoyl-8-oxo-1,7diaza-cyclotridecane-1-carboxylic acid tert-butyl ester
CID 10983560
[1-(1-Carbamoyl-3-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 3108335
(4R)-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-N-[(2S)-1-(4-methylpentanoylamino)-1-oxopropan-2-yl]-3-oxoheptanamide
CID 44325057
[(S)-1-(3-Ethylcarbamoyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester
CID 44330943
6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide
CID 44349715
{1-[1-(1-{1-Hydroxy-2-[1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-ethyl}-3-methyl-butylcarbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-carbamic acid 3-methyl-butyl ester
CID 90663447
(4S)-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxoheptanamide
CID 101589415
{2-Methyl-1-[2-methyl-1-(3-methyl-1-{1-methyl-2-[1-(3-methyl-butylcarbamoyl)-ethylcarbamoyl]-ethyl}-butylcarbamoyl)-propylcarbamoyl]-propyl}-carbamic acid tert-butyl ester
CID 118725158
(3S,4R)-3,6-dimethyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 118725165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-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-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118725170) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-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-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-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-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[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-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XHAGYXYLFCHAMX-SNQOQQGOSA-N. The full InChI is InChI=1S/C32H61N5O6/c1-18(2)14-15-33-28(39)23(10)34-25(38)17-22(9)24(16-19(3)4)35-29(40)26(20(5)6)36-30(41)27(21(7)8)37-31(42)43-32(11,12)13/h18-24,26-27H,14-17H2,1-13H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)(H,37,42)/t22-,23-,24-,26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 611.87 g/mol, XLogP of 3.90, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3,6-dimethyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118725170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).