(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one

C48H70N4O4S2 — CID 158292924

IUPAC(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one
SMILESCC(C)C[C@H](N)C(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CC(C)C)c3SCCN)c2)c1SCCN
InChIInChI=1S/C48H70N4O4S2/c1-29(2)18-39(51)43(55)27-35-23-37(47(5,6)7)21-33(45(35)57-16-14-49)25-41(53)31-12-11-13-32(20-31)42(54)26-34-22-38(48(8,9)10)24-36(46(34)58-17-15-50)28-44(56)40(52)19-30(3)4/h11-13,20-24,29-30,39-40H,14-19,25-28,49-52H2,1-10H3/t39-,40-/m0/s1
InChIKeyQPCHEWOMIPEWJV-ZAQUEYBZSA-N
MW831.25 g/mol
LogP8.20
Rot. Bonds22

About (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one

(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one (PubChem CID 158292924) has the molecular formula C48H70N4O4S2 and a molecular weight of 831.25 g/mol. Its IUPAC name is (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one
PubChem CID158292924
Molecular FormulaC48H70N4O4S2
Molecular Weight831.25 g/mol
Exact Mass830.48
IUPAC Name(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one
SMILESCC(C)C[C@H](N)C(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CC(C)C)c3SCCN)c2)c1SCCN
InChIInChI=1S/C48H70N4O4S2/c1-29(2)18-39(51)43(55)27-35-23-37(47(5,6)7)21-33(45(35)57-16-14-49)25-41(53)31-12-11-13-32(20-31)42(54)26-34-22-38(48(8,9)10)24-36(46(34)58-17-15-50)28-44(56)40(52)19-30(3)4/h11-13,20-24,29-30,39-40H,14-19,25-28,49-52H2,1-10H3/t39-,40-/m0/s1
InChIKeyQPCHEWOMIPEWJV-ZAQUEYBZSA-N
XLogP8.20
TPSA172.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.25
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one?
The IUPAC name of (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one (CID 158292924) is (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one?
The canonical SMILES for (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one is CC(C)C[C@H](N)C(=O)Cc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)CC(C)C)c3SCCN)c2)c1SCCN.
What is the InChIKey of (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one?
The InChIKey is QPCHEWOMIPEWJV-ZAQUEYBZSA-N. The full InChI is InChI=1S/C48H70N4O4S2/c1-29(2)18-39(51)43(55)27-35-23-37(47(5,6)7)21-33(45(35)57-16-14-49)25-41(53)31-12-11-13-32(20-31)42(54)26-34-22-38(48(8,9)10)24-36(46(34)58-17-15-50)28-44(56)40(52)19-30(3)4/h11-13,20-24,29-30,39-40H,14-19,25-28,49-52H2,1-10H3/t39-,40-/m0/s1.
What are the key properties of (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one?
(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one has a molecular weight of 831.25 g/mol, XLogP of 8.20, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-5-methyl-2-oxohexyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-5-methylhexan-2-one is sourced from PubChem (CID 158292924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).