tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C29H47N5O7 — CID 11028241

IUPACtert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C29H47N5O7/c1-17(2)13-21(33-27(39)22(15-24(30)36)34-28(40)41-29(5,6)7)23(35)14-18(3)25(37)32-19(4)26(38)31-16-20-11-9-8-10-12-20/h8-12,17-19,21-23,35H,13-16H2,1-7H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,39)(H,34,40)/t18-,19+,21+,22+,23+/m1/s1
InChIKeyMOALZWBFKAHSKG-RNTGTLJKSA-N
MW577.72 g/mol
LogP1.49
Rot. Bonds15

About tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 11028241) has the molecular formula C29H47N5O7 and a molecular weight of 577.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID11028241
Molecular FormulaC29H47N5O7
Molecular Weight577.72 g/mol
Exact Mass577.35
IUPAC Nametert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C29H47N5O7/c1-17(2)13-21(33-27(39)22(15-24(30)36)34-28(40)41-29(5,6)7)23(35)14-18(3)25(37)32-19(4)26(38)31-16-20-11-9-8-10-12-20/h8-12,17-19,21-23,35H,13-16H2,1-7H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,39)(H,34,40)/t18-,19+,21+,22+,23+/m1/s1
InChIKeyMOALZWBFKAHSKG-RNTGTLJKSA-N
XLogP1.49
TPSA188.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 11028241) is tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is MOALZWBFKAHSKG-RNTGTLJKSA-N. The full InChI is InChI=1S/C29H47N5O7/c1-17(2)13-21(33-27(39)22(15-24(30)36)34-28(40)41-29(5,6)7)23(35)14-18(3)25(37)32-19(4)26(38)31-16-20-11-9-8-10-12-20/h8-12,17-19,21-23,35H,13-16H2,1-7H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,39)(H,34,40)/t18-,19+,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 577.72 g/mol, XLogP of 1.49, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 11028241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).