(2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide

C28H51N7O7S — CID 44606650

IUPAC(2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIInChI=1S/C28H51N7O7S/c1-9-17(6)24(32-18(7)36)28(42)31-14-22(38)33-20(12-15(2)3)26(40)34-19(10-11-43-8)25(39)35-23(16(4)5)27(41)30-13-21(29)37/h15-17,19-20,23-24H,9-14H2,1-8H3,(H2,29,37)(H,30,41)(H,31,42)(H,32,36)(H,33,38)(H,34,40)(H,35,39)/t17-,19-,20-,23-,24-/m0/s1
InChIKeyAXBGKTACSIXZDB-DMDPWHOSSA-N
MW629.83 g/mol
LogP-0.84
Rot. Bonds20

About (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide

(2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide (PubChem CID 44606650) has the molecular formula C28H51N7O7S and a molecular weight of 629.83 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide
PubChem CID44606650
Molecular FormulaC28H51N7O7S
Molecular Weight629.83 g/mol
Exact Mass629.36
IUPAC Name(2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIInChI=1S/C28H51N7O7S/c1-9-17(6)24(32-18(7)36)28(42)31-14-22(38)33-20(12-15(2)3)26(40)34-19(10-11-43-8)25(39)35-23(16(4)5)27(41)30-13-21(29)37/h15-17,19-20,23-24H,9-14H2,1-8H3,(H2,29,37)(H,30,41)(H,31,42)(H,32,36)(H,33,38)(H,34,40)(H,35,39)/t17-,19-,20-,23-,24-/m0/s1
InChIKeyAXBGKTACSIXZDB-DMDPWHOSSA-N
XLogP-0.84
TPSA217.69 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 5-0.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide (CID 44606650) is (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C.
What is the InChIKey of (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide?
The InChIKey is AXBGKTACSIXZDB-DMDPWHOSSA-N. The full InChI is InChI=1S/C28H51N7O7S/c1-9-17(6)24(32-18(7)36)28(42)31-14-22(38)33-20(12-15(2)3)26(40)34-19(10-11-43-8)25(39)35-23(16(4)5)27(41)30-13-21(29)37/h15-17,19-20,23-24H,9-14H2,1-8H3,(H2,29,37)(H,30,41)(H,31,42)(H,32,36)(H,33,38)(H,34,40)(H,35,39)/t17-,19-,20-,23-,24-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide?
(2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide has a molecular weight of 629.83 g/mol, XLogP of -0.84, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-3-methylpentanamide is sourced from PubChem (CID 44606650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).