(6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide

C28H37N5O4S2 — CID 73345445

IUPAC(6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide
SMILESCC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIInChI=1S/C28H37N5O4S2/c1-28(2)23(24(30)34)33-26(36)21(16-19-11-7-4-8-12-19)31-27(37)22(17-38-13-14-39-28)32-25(35)20(29)15-18-9-5-3-6-10-18/h3-12,20-23H,13-17,29H2,1-2H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)/t20-,21-,22+,23+/m0/s1
InChIKeyTUBSLXKBCFFBPE-MYDTUXCISA-N
MW571.77 g/mol
LogP1.00
Rot. Bonds7

About (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide

(6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide (PubChem CID 73345445) has the molecular formula C28H37N5O4S2 and a molecular weight of 571.77 g/mol. Its IUPAC name is (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide.

Molecular Properties

Compound Name(6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide
PubChem CID73345445
Molecular FormulaC28H37N5O4S2
Molecular Weight571.77 g/mol
Exact Mass571.23
IUPAC Name(6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide
SMILESCC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIInChI=1S/C28H37N5O4S2/c1-28(2)23(24(30)34)33-26(36)21(16-19-11-7-4-8-12-19)31-27(37)22(17-38-13-14-39-28)32-25(35)20(29)15-18-9-5-3-6-10-18/h3-12,20-23H,13-17,29H2,1-2H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)/t20-,21-,22+,23+/m0/s1
InChIKeyTUBSLXKBCFFBPE-MYDTUXCISA-N
XLogP1.00
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.77
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide?
The IUPAC name of (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide (CID 73345445) is (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide.
What is the SMILES notation for (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide?
The canonical SMILES for (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide is CC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O.
What is the InChIKey of (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide?
The InChIKey is TUBSLXKBCFFBPE-MYDTUXCISA-N. The full InChI is InChI=1S/C28H37N5O4S2/c1-28(2)23(24(30)34)33-26(36)21(16-19-11-7-4-8-12-19)31-27(37)22(17-38-13-14-39-28)32-25(35)20(29)15-18-9-5-3-6-10-18/h3-12,20-23H,13-17,29H2,1-2H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)/t20-,21-,22+,23+/m0/s1.
What are the key properties of (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide?
(6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide has a molecular weight of 571.77 g/mol, XLogP of 1.00, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12S)-12-[[(2S)-2-amino-3-phenylpropanoyl]amino]-9-benzyl-5,5-dimethyl-8,11-dioxo-1,4-dithia-7,10-diazacyclotridecane-6-carboxamide is sourced from PubChem (CID 73345445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).