(2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride

C15H28Cl2N4O3S — CID 175171672

IUPAC(2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)NC1CCSC2CC(C)(C)C(NC=O)N2C1=O.Cl.Cl
InChIInChI=1S/C15H26N4O3S.2ClH/c1-9(16-4)12(21)18-10-5-6-23-11-7-15(2,3)14(17-8-20)19(11)13(10)22;;/h8-11,14,16H,5-7H2,1-4H3,(H,17,20)(H,18,21);2*1H/t9-,10?,11?,14?;;/m0../s1
InChIKeyCSWAFJFKHBOWON-RLOJUUSSSA-N
MW415.39 g/mol
LogP0.72
Rot. Bonds5

About (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride

(2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride (PubChem CID 175171672) has the molecular formula C15H28Cl2N4O3S and a molecular weight of 415.39 g/mol. Its IUPAC name is (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride
PubChem CID175171672
Molecular FormulaC15H28Cl2N4O3S
Molecular Weight415.39 g/mol
Exact Mass414.13
IUPAC Name(2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride
SMILESCN[C@@H](C)C(=O)NC1CCSC2CC(C)(C)C(NC=O)N2C1=O.Cl.Cl
InChIInChI=1S/C15H26N4O3S.2ClH/c1-9(16-4)12(21)18-10-5-6-23-11-7-15(2,3)14(17-8-20)19(11)13(10)22;;/h8-11,14,16H,5-7H2,1-4H3,(H,17,20)(H,18,21);2*1H/t9-,10?,11?,14?;;/m0../s1
InChIKeyCSWAFJFKHBOWON-RLOJUUSSSA-N
XLogP0.72
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride?
The IUPAC name of (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride (CID 175171672) is (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride.
What is the SMILES notation for (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride?
The canonical SMILES for (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride is CN[C@@H](C)C(=O)NC1CCSC2CC(C)(C)C(NC=O)N2C1=O.Cl.Cl.
What is the InChIKey of (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride?
The InChIKey is CSWAFJFKHBOWON-RLOJUUSSSA-N. The full InChI is InChI=1S/C15H26N4O3S.2ClH/c1-9(16-4)12(21)18-10-5-6-23-11-7-15(2,3)14(17-8-20)19(11)13(10)22;;/h8-11,14,16H,5-7H2,1-4H3,(H,17,20)(H,18,21);2*1H/t9-,10?,11?,14?;;/m0../s1.
What are the key properties of (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride?
(2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride has a molecular weight of 415.39 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(7-formamido-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl)-2-(methylamino)propanamide;dihydrochloride is sourced from PubChem (CID 175171672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).