(2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

C24H36N4O4S2 — CID 59936291

About (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

(2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (PubChem CID 59936291) has the molecular formula C24H36N4O4S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
• PubChem CID: 59936291
• Molecular Formula: C24H36N4O4S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.22
• IUPAC Name: (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
• SMILES: CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1NC[C@@H](N)CSSC1(C)C)C(=O)O
• InChI: InChI=1S/C24H36N4O4S2/c1-4-5-10-18(23(31)32)27-21(29)19-11-15-8-6-7-9-16(15)13-28(19)22(30)20-24(2,3)34-33-14-17(25)12-26-20/h6-9,17-20,26H,4-5,10-14,25H2,1-3H3,(H,27,29)(H,31,32)/t17-,18+,19+,20-/m1/s1
• InChIKey: PHKOQKQVWBSBRA-FUMNGEBKSA-N
• XLogP: 2.16
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (CID 59936291) is (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1NC[C@@H](N)CSSC1(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?

The InChIKey is PHKOQKQVWBSBRA-FUMNGEBKSA-N. The full InChI is InChI=1S/C24H36N4O4S2/c1-4-5-10-18(23(31)32)27-21(29)19-11-15-8-6-7-9-16(15)13-28(19)22(30)20-24(2,3)34-33-14-17(25)12-26-20/h6-9,17-20,26H,4-5,10-14,25H2,1-3H3,(H,27,29)(H,31,32)/t17-,18+,19+,20-/m1/s1.

What are the key properties of (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?

(2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid has a molecular weight of 508.71 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-2-[(4R,7R)-7-amino-3,3-dimethyl-1,2,5-dithiazocane-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 59936291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).